4-[3-[3-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrido[3,2-b]indol-2-yl]carbazol-9-yl]phenyl]-N,N-diphenylaniline

C54H40N4 — CID 154932509

IUPAC4-[3-[3-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrido[3,2-b]indol-2-yl]carbazol-9-yl]phenyl]-N,N-diphenylaniline
SMILESC=C/C=C\C=C(/C)n1c2ccccc2c2nc(-c3ccc4c(c3)c3ccccc3n4-c3cccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3)ccc21
InChIInChI=1S/C54H40N4/c1-3-4-7-17-38(2)56-51-27-15-13-25-47(51)54-53(56)35-33-49(55-54)41-30-34-52-48(37-41)46-24-12-14-26-50(46)58(52)45-23-16-18-40(36-45)39-28-31-44(32-29-39)57(42-19-8-5-9-20-42)43-21-10-6-11-22-43/h3-37H,1H2,2H3/b7-4-,38-17+
InChIKeySHCVELPXPYRHGR-JRJRKTQVSA-N
MW744.94 g/mol
LogP14.69
Rot. Bonds9

About 4-[3-[3-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrido[3,2-b]indol-2-yl]carbazol-9-yl]phenyl]-N,N-diphenylaniline

4-[3-[3-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrido[3,2-b]indol-2-yl]carbazol-9-yl]phenyl]-N,N-diphenylaniline (PubChem CID 154932509) has the molecular formula C54H40N4 and a molecular weight of 744.94 g/mol. Its IUPAC name is 4-[3-[3-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrido[3,2-b]indol-2-yl]carbazol-9-yl]phenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[3-[3-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrido[3,2-b]indol-2-yl]carbazol-9-yl]phenyl]-N,N-diphenylaniline
PubChem CID154932509
Molecular FormulaC54H40N4
Molecular Weight744.94 g/mol
Exact Mass744.33
IUPAC Name4-[3-[3-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrido[3,2-b]indol-2-yl]carbazol-9-yl]phenyl]-N,N-diphenylaniline
SMILESC=C/C=C\C=C(/C)n1c2ccccc2c2nc(-c3ccc4c(c3)c3ccccc3n4-c3cccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3)ccc21
InChIInChI=1S/C54H40N4/c1-3-4-7-17-38(2)56-51-27-15-13-25-47(51)54-53(56)35-33-49(55-54)41-30-34-52-48(37-41)46-24-12-14-26-50(46)58(52)45-23-16-18-40(36-45)39-28-31-44(32-29-39)57(42-19-8-5-9-20-42)43-21-10-6-11-22-43/h3-37H,1H2,2H3/b7-4-,38-17+
InChIKeySHCVELPXPYRHGR-JRJRKTQVSA-N
XLogP14.69
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.94
LogP ≤ 514.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-phenylphenyl)-2-[9-(3-phenylphenyl)carbazol-3-yl]pyrido[3,2-b]indole
CID 146187435
N-phenyl-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-[9-(3-phenylphenyl)carbazol-3-yl]aniline
CID 59827974
2-[3-(3-phenylcarbazol-9-yl)phenyl]phenanthro[9,10-b]pyridine
CID 89369583
4-N-[4-[9-(4-ethenylphenyl)carbazol-3-yl]phenyl]-4-N-[4-[4-[4-[9-(4-ethenylphenyl)carbazol-3-yl]-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine
CID 137428819
4-[4-(4-ethenylphenyl)phenyl]-N,N-bis[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 58568926
N-[4-(9-phenylcarbazol-3-yl)phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 59469837
4-phenyl-N-(4-phenylphenyl)-N-[4-[9-[3-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]phenyl]aniline
CID 58281754
N,N-diphenyl-9-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]carbazol-3-amine
CID 59844627
N,4-diphenyl-N-[4-[7-(9-phenylcarbazol-3-yl)pyren-2-yl]phenyl]aniline
CID 90164565
N-[3-[9-(3,5-diphenylphenyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 118087581
3-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline
CID 161050252
1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-[4-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine
CID 177275836

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrido[3,2-b]indol-2-yl]carbazol-9-yl]phenyl]-N,N-diphenylaniline?
The IUPAC name of 4-[3-[3-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrido[3,2-b]indol-2-yl]carbazol-9-yl]phenyl]-N,N-diphenylaniline (CID 154932509) is 4-[3-[3-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrido[3,2-b]indol-2-yl]carbazol-9-yl]phenyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[3-[3-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrido[3,2-b]indol-2-yl]carbazol-9-yl]phenyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[3-[3-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrido[3,2-b]indol-2-yl]carbazol-9-yl]phenyl]-N,N-diphenylaniline is C=C/C=C\C=C(/C)n1c2ccccc2c2nc(-c3ccc4c(c3)c3ccccc3n4-c3cccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3)ccc21.
What is the InChIKey of 4-[3-[3-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrido[3,2-b]indol-2-yl]carbazol-9-yl]phenyl]-N,N-diphenylaniline?
The InChIKey is SHCVELPXPYRHGR-JRJRKTQVSA-N. The full InChI is InChI=1S/C54H40N4/c1-3-4-7-17-38(2)56-51-27-15-13-25-47(51)54-53(56)35-33-49(55-54)41-30-34-52-48(37-41)46-24-12-14-26-50(46)58(52)45-23-16-18-40(36-45)39-28-31-44(32-29-39)57(42-19-8-5-9-20-42)43-21-10-6-11-22-43/h3-37H,1H2,2H3/b7-4-,38-17+.
What are the key properties of 4-[3-[3-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrido[3,2-b]indol-2-yl]carbazol-9-yl]phenyl]-N,N-diphenylaniline?
4-[3-[3-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrido[3,2-b]indol-2-yl]carbazol-9-yl]phenyl]-N,N-diphenylaniline has a molecular weight of 744.94 g/mol, XLogP of 14.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrido[3,2-b]indol-2-yl]carbazol-9-yl]phenyl]-N,N-diphenylaniline is sourced from PubChem (CID 154932509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).