8-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-(4-phenylphenyl)indol-7-yl]-5-(4-phenylphenyl)pyrido[3,2-b]indole

C48H35N3 — CID 166718852

IUPAC8-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-(4-phenylphenyl)indol-7-yl]-5-(4-phenylphenyl)pyrido[3,2-b]indole
SMILESC=C/C=C\c1c(C)c2cccc(-c3ccc4c(c3)c3ncccc3n4-c3ccc(-c4ccccc4)cc3)c2n1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C48H35N3/c1-3-4-19-44-33(2)41-17-11-18-42(48(41)51(44)40-28-23-37(24-29-40)35-15-9-6-10-16-35)38-25-30-45-43(32-38)47-46(20-12-31-49-47)50(45)39-26-21-36(22-27-39)34-13-7-5-8-14-34/h3-32H,1H2,2H3/b19-4-
InChIKeyXABVAPAXOOBYQU-PVOVUMCXSA-N
MW653.83 g/mol
LogP12.63
Rot. Bonds7

About 8-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-(4-phenylphenyl)indol-7-yl]-5-(4-phenylphenyl)pyrido[3,2-b]indole

8-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-(4-phenylphenyl)indol-7-yl]-5-(4-phenylphenyl)pyrido[3,2-b]indole (PubChem CID 166718852) has the molecular formula C48H35N3 and a molecular weight of 653.83 g/mol. Its IUPAC name is 8-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-(4-phenylphenyl)indol-7-yl]-5-(4-phenylphenyl)pyrido[3,2-b]indole.

Molecular Properties

Compound Name8-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-(4-phenylphenyl)indol-7-yl]-5-(4-phenylphenyl)pyrido[3,2-b]indole
PubChem CID166718852
Molecular FormulaC48H35N3
Molecular Weight653.83 g/mol
Exact Mass653.28
IUPAC Name8-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-(4-phenylphenyl)indol-7-yl]-5-(4-phenylphenyl)pyrido[3,2-b]indole
SMILESC=C/C=C\c1c(C)c2cccc(-c3ccc4c(c3)c3ncccc3n4-c3ccc(-c4ccccc4)cc3)c2n1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C48H35N3/c1-3-4-19-44-33(2)41-17-11-18-42(48(41)51(44)40-28-23-37(24-29-40)35-15-9-6-10-16-35)38-25-30-45-43(32-38)47-46(20-12-31-49-47)50(45)39-26-21-36(22-27-39)34-13-7-5-8-14-34/h3-32H,1H2,2H3/b19-4-
InChIKeyXABVAPAXOOBYQU-PVOVUMCXSA-N
XLogP12.63
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.83
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-phenyl-8-(9-phenylcarbazol-1-yl)pyrido[3,2-b]indole
CID 129221488
3-[9-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-phenylindol-5-yl]carbazol-3-yl]-9-phenylcarbazole
CID 139481669
7-(9-phenylcarbazol-1-yl)-5-(4-phenylphenyl)pyrido[3,2-b]indole
CID 129221390
8-methyl-5-(4-phenylphenyl)pyrido[3,2-b]indole
CID 144976361
8-[9-[3-(2,6-diphenyl-4-pyridinyl)phenyl]carbazol-1-yl]-5-phenylpyrido[3,2-b]indole
CID 129221525
7-(9-phenylcarbazol-1-yl)-5-(3-phenylphenyl)pyrido[3,2-b]indole;7-(9-phenylcarbazol-1-yl)-5-(4-phenylphenyl)pyrido[3,2-b]indole;5-phenyl-7-(9-phenylcarbazol-1-yl)pyrido[3,2-b]indole;5-(3-phenylphenyl)-7-[9-(4-phenylphenyl)carbazol-1-yl]pyrido[3,2-b]indole
CID 158647779
8-(9-phenylcarbazol-2-yl)-5-(3-phenylphenyl)pyrido[3,2-b]indole;8-(9-phenylcarbazol-2-yl)-5-(4-phenylphenyl)pyrido[3,2-b]indole;5-(3-phenylphenyl)-8-[9-(4-phenylphenyl)carbazol-2-yl]pyrido[3,2-b]indole
CID 161395661
5-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-8-(9-phenylcarbazol-3-yl)pyrido[3,2-b]indole
CID 118587633
8-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-5-phenylpyrido[3,2-b]indole
CID 88886611
5-[4-[4-(4-pyrido[3,2-b]indol-5-ylphenyl)phenyl]phenyl]pyrido[3,2-b]indole
CID 147682919
5-[5,6-bis[4-(3,6-diphenylcarbazol-9-yl)phenyl]-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-pyridinyl]pyrido[3,2-b]indole
CID 151344897
8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-5-phenylpyrido[4,3-b]indole;8-(9-phenylcarbazol-1-yl)-5-(3-phenylphenyl)pyrido[3,2-b]indole;8-(9-phenylcarbazol-1-yl)-5-(4-phenylphenyl)pyrido[3,2-b]indole;5-phenyl-8-(9-phenylcarbazol-1-yl)pyrido[3,2-b]indole
CID 161153615

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-(4-phenylphenyl)indol-7-yl]-5-(4-phenylphenyl)pyrido[3,2-b]indole?
The IUPAC name of 8-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-(4-phenylphenyl)indol-7-yl]-5-(4-phenylphenyl)pyrido[3,2-b]indole (CID 166718852) is 8-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-(4-phenylphenyl)indol-7-yl]-5-(4-phenylphenyl)pyrido[3,2-b]indole.
What is the SMILES notation for 8-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-(4-phenylphenyl)indol-7-yl]-5-(4-phenylphenyl)pyrido[3,2-b]indole?
The canonical SMILES for 8-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-(4-phenylphenyl)indol-7-yl]-5-(4-phenylphenyl)pyrido[3,2-b]indole is C=C/C=C\c1c(C)c2cccc(-c3ccc4c(c3)c3ncccc3n4-c3ccc(-c4ccccc4)cc3)c2n1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 8-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-(4-phenylphenyl)indol-7-yl]-5-(4-phenylphenyl)pyrido[3,2-b]indole?
The InChIKey is XABVAPAXOOBYQU-PVOVUMCXSA-N. The full InChI is InChI=1S/C48H35N3/c1-3-4-19-44-33(2)41-17-11-18-42(48(41)51(44)40-28-23-37(24-29-40)35-15-9-6-10-16-35)38-25-30-45-43(32-38)47-46(20-12-31-49-47)50(45)39-26-21-36(22-27-39)34-13-7-5-8-14-34/h3-32H,1H2,2H3/b19-4-.
What are the key properties of 8-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-(4-phenylphenyl)indol-7-yl]-5-(4-phenylphenyl)pyrido[3,2-b]indole?
8-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-(4-phenylphenyl)indol-7-yl]-5-(4-phenylphenyl)pyrido[3,2-b]indole has a molecular weight of 653.83 g/mol, XLogP of 12.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-(4-phenylphenyl)indol-7-yl]-5-(4-phenylphenyl)pyrido[3,2-b]indole is sourced from PubChem (CID 166718852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).