4-[3-(3,5-dipyridin-3-ylphenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]isoquinoline

C44H29N5 — CID 58479961

IUPAC4-[3-(3,5-dipyridin-3-ylphenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]isoquinoline
SMILESc1ccc(-n2c(-c3cc(-c4cc(-c5cccnc5)cc(-c5cccnc5)c4)cc(-c4cncc5ccccc45)c3)nc3ccccc32)cc1
InChIInChI=1S/C44H29N5/c1-2-13-39(14-3-1)49-43-17-7-6-16-42(43)48-44(49)38-24-36(23-37(25-38)41-29-47-28-32-10-4-5-15-40(32)41)35-21-33(30-11-8-18-45-26-30)20-34(22-35)31-12-9-19-46-27-31/h1-29H
InChIKeyYKUBVOVXKKEBHU-UHFFFAOYSA-N
MW627.75 g/mol
LogP10.70
Rot. Bonds6

About 4-[3-(3,5-dipyridin-3-ylphenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]isoquinoline

4-[3-(3,5-dipyridin-3-ylphenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]isoquinoline (PubChem CID 58479961) has the molecular formula C44H29N5 and a molecular weight of 627.75 g/mol. Its IUPAC name is 4-[3-(3,5-dipyridin-3-ylphenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]isoquinoline.

Molecular Properties

Compound Name4-[3-(3,5-dipyridin-3-ylphenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]isoquinoline
PubChem CID58479961
Molecular FormulaC44H29N5
Molecular Weight627.75 g/mol
Exact Mass627.24
IUPAC Name4-[3-(3,5-dipyridin-3-ylphenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]isoquinoline
SMILESc1ccc(-n2c(-c3cc(-c4cc(-c5cccnc5)cc(-c5cccnc5)c4)cc(-c4cncc5ccccc45)c3)nc3ccccc32)cc1
InChIInChI=1S/C44H29N5/c1-2-13-39(14-3-1)49-43-17-7-6-16-42(43)48-44(49)38-24-36(23-37(25-38)41-29-47-28-32-10-4-5-15-40(32)41)35-21-33(30-11-8-18-45-26-30)20-34(22-35)31-12-9-19-46-27-31/h1-29H
InChIKeyYKUBVOVXKKEBHU-UHFFFAOYSA-N
XLogP10.70
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.75
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 89196743
CID 89196743
1-phenyl-2-pyridin-3-ylbenzimidazole
CID 24821366
2-[3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-pyridin-3-ylbenzimidazole
CID 155179347
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1-pyridin-3-ylbenzimidazole
CID 155173902
9-[4-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]phenyl]carbazole
CID 58500868
2-[3-[4-phenyl-6-[3-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole
CID 155185764
2-[2,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1-phenylbenzimidazole;2-(3,5-dipyridin-3-ylphenyl)-1,3-benzoxazole;2-[5-(3,5-dipyridin-3-ylphenyl)-2-pyridin-3-ylphenyl]-1-phenylbenzimidazole
CID 158610453
2-[3,5-bis(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]-1-phenylbenzimidazole
CID 71104991
5,10-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[g]isoquinoline
CID 59182934
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-pyridin-3-ylbenzimidazol-1-yl)phenyl]-2-pyridin-3-ylbenzimidazole
CID 155173875
2-[4-[9-(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole
CID 167136922
1-phenyl-2-[4-(12-phenyltetracen-5-yl)phenyl]benzimidazole
CID 168827474

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dipyridin-3-ylphenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]isoquinoline?
The IUPAC name of 4-[3-(3,5-dipyridin-3-ylphenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]isoquinoline (CID 58479961) is 4-[3-(3,5-dipyridin-3-ylphenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]isoquinoline.
What is the SMILES notation for 4-[3-(3,5-dipyridin-3-ylphenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]isoquinoline?
The canonical SMILES for 4-[3-(3,5-dipyridin-3-ylphenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]isoquinoline is c1ccc(-n2c(-c3cc(-c4cc(-c5cccnc5)cc(-c5cccnc5)c4)cc(-c4cncc5ccccc45)c3)nc3ccccc32)cc1.
What is the InChIKey of 4-[3-(3,5-dipyridin-3-ylphenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]isoquinoline?
The InChIKey is YKUBVOVXKKEBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N5/c1-2-13-39(14-3-1)49-43-17-7-6-16-42(43)48-44(49)38-24-36(23-37(25-38)41-29-47-28-32-10-4-5-15-40(32)41)35-21-33(30-11-8-18-45-26-30)20-34(22-35)31-12-9-19-46-27-31/h1-29H.
What are the key properties of 4-[3-(3,5-dipyridin-3-ylphenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]isoquinoline?
4-[3-(3,5-dipyridin-3-ylphenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]isoquinoline has a molecular weight of 627.75 g/mol, XLogP of 10.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dipyridin-3-ylphenyl)-5-(1-phenylbenzimidazol-2-yl)phenyl]isoquinoline is sourced from PubChem (CID 58479961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).