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23230-36-6 | 1H-Pyrrole-2,3,4-tricarboxylic acid, 5-[1,1'-biphenyl]-4-yl-1-cyclohexyl-, 2,3,4-trimethyl ester
CAS No: 23230-36-6 Catalog No: AG002MLF MDL No:
Product Description
Catalog Number:
AG002MLF
Chemical Name:
1H-Pyrrole-2,3,4-tricarboxylic acid, 5-[1,1'-biphenyl]-4-yl-1-cyclohexyl-, 2,3,4-trimethyl ester
CAS Number:
23230-36-6
Molecular Formula:
C28H29NO6
Molecular Weight:
475.5330
IUPAC Name:
trimethyl 1-cyclohexyl-5-(4-phenylphenyl)pyrrole-2,3,4-tricarboxylate
InChI:
InChI=1S/C28H29NO6/c1-33-26(30)22-23(27(31)34-2)25(28(32)35-3)29(21-12-8-5-9-13-21)24(22)20-16-14-19(15-17-20)18-10-6-4-7-11-18/h4,6-7,10-11,14-17,21H,5,8-9,12-13H2,1-3H3
InChI Key:
OJXADSAKLMTMDZ-UHFFFAOYSA-N
SMILES:
COC(=O)c1n(C2CCCCC2)c(c(c1C(=O)OC)C(=O)OC)c1ccc(cc1)c1ccccc1
NSC Number:
150300
Properties
Complexity:
736
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
475.199g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
475.541g/mol
Monoisotopic Mass:
475.199g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
83.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.6
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