3-[9-[(2E,4E)-5-phenylhepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole

C49H36N2 — CID 155119518

IUPAC3-[9-[(2E,4E)-5-phenylhepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
SMILESC=C/C(=C\C=C(/C)n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4ccccc4)cc3)ccc21)c1ccccc1
InChIInChI=1S/C49H36N2/c1-3-35(36-14-6-4-7-15-36)23-22-34(2)50-46-20-12-10-18-42(46)44-32-39(26-30-48(44)50)40-27-31-49-45(33-40)43-19-11-13-21-47(43)51(49)41-28-24-38(25-29-41)37-16-8-5-9-17-37/h3-33H,1H2,2H3/b34-22+,35-23+
InChIKeySWSLVDPDIZEPFQ-RSVUCGLWSA-N
MW652.84 g/mol
LogP13.36
Rot. Bonds7

About 3-[9-[(2E,4E)-5-phenylhepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole

3-[9-[(2E,4E)-5-phenylhepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole (PubChem CID 155119518) has the molecular formula C49H36N2 and a molecular weight of 652.84 g/mol. Its IUPAC name is 3-[9-[(2E,4E)-5-phenylhepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole.

Molecular Properties

Compound Name3-[9-[(2E,4E)-5-phenylhepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
PubChem CID155119518
Molecular FormulaC49H36N2
Molecular Weight652.84 g/mol
Exact Mass652.29
IUPAC Name3-[9-[(2E,4E)-5-phenylhepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
SMILESC=C/C(=C\C=C(/C)n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4ccccc4)cc3)ccc21)c1ccccc1
InChIInChI=1S/C49H36N2/c1-3-35(36-14-6-4-7-15-36)23-22-34(2)50-46-20-12-10-18-42(46)44-32-39(26-30-48(44)50)40-27-31-49-45(33-40)43-19-11-13-21-47(43)51(49)41-28-24-38(25-29-41)37-16-8-5-9-17-37/h3-33H,1H2,2H3/b34-22+,35-23+
InChIKeySWSLVDPDIZEPFQ-RSVUCGLWSA-N
XLogP13.36
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 513.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3E)-hexa-1,3,5-trien-3-yl]-9-phenyl-6-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 142521124
3-[9-[4-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]carbazol-3-yl]-9-(2-phenylphenyl)carbazole
CID 171812828
3-(6,9-diphenylcarbazol-3-yl)-6,9-diphenylcarbazole;3,9-diphenyl-6-(9-phenylcarbazol-3-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 158667860
9-phenyl-3-[4-[3-(4-phenylphenyl)carbazol-9-yl]phenyl]carbazole
CID 126682013
3-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 158377312
3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 118268216
9,9-dimethyl-7-(9-phenylcarbazol-3-yl)-N-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 58569569
3-[9-(4-phenylphenyl)carbazol-3-yl]-9-[4-[4-[4-[3-[3-[4-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590322
9-[4-(3,5-diphenylphenyl)phenyl]-3-phenyl-6-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 118231210
hydride;3-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 163952243
3-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90085403
3-(4-carbazol-9-ylphenyl)-9-phenylcarbazole
CID 20685483

Frequently Asked Questions

What is the IUPAC name of 3-[9-[(2E,4E)-5-phenylhepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole?
The IUPAC name of 3-[9-[(2E,4E)-5-phenylhepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole (CID 155119518) is 3-[9-[(2E,4E)-5-phenylhepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole.
What is the SMILES notation for 3-[9-[(2E,4E)-5-phenylhepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole?
The canonical SMILES for 3-[9-[(2E,4E)-5-phenylhepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole is C=C/C(=C\C=C(/C)n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4ccccc4)cc3)ccc21)c1ccccc1.
What is the InChIKey of 3-[9-[(2E,4E)-5-phenylhepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole?
The InChIKey is SWSLVDPDIZEPFQ-RSVUCGLWSA-N. The full InChI is InChI=1S/C49H36N2/c1-3-35(36-14-6-4-7-15-36)23-22-34(2)50-46-20-12-10-18-42(46)44-32-39(26-30-48(44)50)40-27-31-49-45(33-40)43-19-11-13-21-47(43)51(49)41-28-24-38(25-29-41)37-16-8-5-9-17-37/h3-33H,1H2,2H3/b34-22+,35-23+.
What are the key properties of 3-[9-[(2E,4E)-5-phenylhepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole?
3-[9-[(2E,4E)-5-phenylhepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole has a molecular weight of 652.84 g/mol, XLogP of 13.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[(2E,4E)-5-phenylhepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole is sourced from PubChem (CID 155119518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).