3-bromo-10-[4-(4-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]-6-phenylbenzimidazolo[1,2-a]benzimidazole

C38H22Br2N6 — CID 145283764

IUPAC3-bromo-10-[4-(4-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]-6-phenylbenzimidazolo[1,2-a]benzimidazole
SMILESBrc1ccc2c(c1)nc1n(-c3ccccc3)c3cccc(-c4ccc(-n5c6ccccc6n6c7cccc(Br)c7nc56)cc4)c3n21
InChIInChI=1S/C38H22Br2N6/c39-24-18-21-30-29(22-24)41-37-44(25-8-2-1-3-9-25)34-15-6-10-27(36(34)46(30)37)23-16-19-26(20-17-23)43-31-12-4-5-13-32(31)45-33-14-7-11-28(40)35(33)42-38(43)45/h1-22H
InChIKeyVHYOJDGDSSUABN-UHFFFAOYSA-N
MW722.44 g/mol
LogP10.37
Rot. Bonds3

About 3-bromo-10-[4-(4-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]-6-phenylbenzimidazolo[1,2-a]benzimidazole

3-bromo-10-[4-(4-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]-6-phenylbenzimidazolo[1,2-a]benzimidazole (PubChem CID 145283764) has the molecular formula C38H22Br2N6 and a molecular weight of 722.44 g/mol. Its IUPAC name is 3-bromo-10-[4-(4-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]-6-phenylbenzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name3-bromo-10-[4-(4-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]-6-phenylbenzimidazolo[1,2-a]benzimidazole
PubChem CID145283764
Molecular FormulaC38H22Br2N6
Molecular Weight722.44 g/mol
Exact Mass720.03
IUPAC Name3-bromo-10-[4-(4-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]-6-phenylbenzimidazolo[1,2-a]benzimidazole
SMILESBrc1ccc2c(c1)nc1n(-c3ccccc3)c3cccc(-c4ccc(-n5c6ccccc6n6c7cccc(Br)c7nc56)cc4)c3n21
InChIInChI=1S/C38H22Br2N6/c39-24-18-21-30-29(22-24)41-37-44(25-8-2-1-3-9-25)34-15-6-10-27(36(34)46(30)37)23-16-19-26(20-17-23)43-31-12-4-5-13-32(31)45-33-14-7-11-28(40)35(33)42-38(43)45/h1-22H
InChIKeyVHYOJDGDSSUABN-UHFFFAOYSA-N
XLogP10.37
TPSA44.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.44
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 157688193
iridium(3+);1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(3-phenyl-3H-indol-2-yl)benzene-2-id-1-yl]benzimidazole
CID 58637656
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CID 59691207
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CID 68378174
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CID 68378216
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CID 68378218
5-(9-Phenylcarbazol-3-yl)benzimidazolo[1,2-a]benzimidazole
CID 68378219
6-Phenyl-3-(9-phenylcarbazol-3-yl)benzimidazolo[1,2-a]benzimidazole
CID 70652228
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CID 89890735
9-[3-Bromo-5-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]carbazole
CID 89948242
5-[3-[1-(3,5-Dimethylphenyl)benzimidazol-2-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 89960074

Frequently Asked Questions

What is the IUPAC name of 3-bromo-10-[4-(4-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]-6-phenylbenzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 3-bromo-10-[4-(4-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]-6-phenylbenzimidazolo[1,2-a]benzimidazole (CID 145283764) is 3-bromo-10-[4-(4-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]-6-phenylbenzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 3-bromo-10-[4-(4-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]-6-phenylbenzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 3-bromo-10-[4-(4-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]-6-phenylbenzimidazolo[1,2-a]benzimidazole is Brc1ccc2c(c1)nc1n(-c3ccccc3)c3cccc(-c4ccc(-n5c6ccccc6n6c7cccc(Br)c7nc56)cc4)c3n21.
What is the InChIKey of 3-bromo-10-[4-(4-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]-6-phenylbenzimidazolo[1,2-a]benzimidazole?
The InChIKey is VHYOJDGDSSUABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22Br2N6/c39-24-18-21-30-29(22-24)41-37-44(25-8-2-1-3-9-25)34-15-6-10-27(36(34)46(30)37)23-16-19-26(20-17-23)43-31-12-4-5-13-32(31)45-33-14-7-11-28(40)35(33)42-38(43)45/h1-22H.
What are the key properties of 3-bromo-10-[4-(4-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]-6-phenylbenzimidazolo[1,2-a]benzimidazole?
3-bromo-10-[4-(4-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]-6-phenylbenzimidazolo[1,2-a]benzimidazole has a molecular weight of 722.44 g/mol, XLogP of 10.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-10-[4-(4-bromobenzimidazolo[1,2-a]benzimidazol-6-yl)phenyl]-6-phenylbenzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 145283764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).