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115748-16-8 | 1,10-Phenanthroline, 2,9-bis[4-[[6-(1H-pyrrol-1-yl)hexyl]oxy]phenyl]-
CAS No: 115748-16-8 Catalog No: AG000GTA MDL No:
Product Description
Catalog Number:
AG000GTA
Chemical Name:
1,10-Phenanthroline, 2,9-bis[4-[[6-(1H-pyrrol-1-yl)hexyl]oxy]phenyl]-
CAS Number:
115748-16-8
Molecular Formula:
C44H46N4O2
Molecular Weight:
662.8616
IUPAC Name:
2,9-bis[4-(6-pyrrol-1-ylhexoxy)phenyl]-1,10-phenanthroline
InChI:
InChI=1S/C44H46N4O2/c1(5-27-47-29-7-8-30-47)3-11-33-49-39-21-15-35(16-22-39)41-25-19-37-13-14-38-20-26-42(46-44(38)43(37)45-41)36-17-23-40(24-18-36)50-34-12-4-2-6-28-48-31-9-10-32-48/h7-10,13-26,29-32H,1-6,11-12,27-28,33-34H2
InChI Key:
IGODVQCQXPPPFL-UHFFFAOYSA-N
SMILES:
C(CCOc1ccc(cc1)c1ccc2c(n1)c1nc(ccc1cc2)c1ccc(cc1)OCCCCCCn1cccc1)CCCn1cccc1
Properties
Complexity:
849
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
662.362g/mol
Formal Charge:
0
Heavy Atom Count:
50
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
662.878g/mol
Monoisotopic Mass:
662.362g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
54.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.3
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