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13088-36-3 | 1(3H)-Isobenzofuranone, 3-(dichloromethylene)-3a,7a-dihydro-4,5,6,7-tetraphenyl-
CAS No: 13088-36-3 Catalog No: AG000V2L MDL No:
Product Description
Catalog Number:
AG000V2L
Chemical Name:
1(3H)-Isobenzofuranone, 3-(dichloromethylene)-3a,7a-dihydro-4,5,6,7-tetraphenyl-
CAS Number:
13088-36-3
Molecular Formula:
C33H22Cl2O2
Molecular Weight:
521.4326
IUPAC Name:
3-(dichloromethylidene)-4,5,6,7-tetraphenyl-3a,7a-dihydro-2-benzofuran-1-one
InChI:
InChI=1S/C33H22Cl2O2/c34-32(35)31-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(30(29)33(36)37-31)24-19-11-4-12-20-24/h1-20,29-30H
InChI Key:
OIJNCMQCNBTSIP-UHFFFAOYSA-N
SMILES:
ClC(=C1OC(=O)C2C1C(=C(C(=C2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)Cl
NSC Number:
99013
Properties
Complexity:
947
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
520.1g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
521.437g/mol
Monoisotopic Mass:
520.1g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
7.6
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