3-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-4-yl]-6-phenyl-9-(4-phenylphenyl)carbazole

C49H36N2 — CID 145269130

IUPAC3-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-4-yl]-6-phenyl-9-(4-phenylphenyl)carbazole
SMILESC=C/C=C(\C=C/C)n1c2ccccc2c2c(-c3ccc4c(c3)c3cc(-c5ccccc5)ccc3n4-c3ccc(-c4ccccc4)cc3)cccc21
InChIInChI=1S/C49H36N2/c1-3-14-39(15-4-2)51-45-22-12-11-20-42(45)49-41(21-13-23-48(49)51)38-27-31-47-44(33-38)43-32-37(35-18-9-6-10-19-35)26-30-46(43)50(47)40-28-24-36(25-29-40)34-16-7-5-8-17-34/h3-33H,1H2,2H3/b15-4-,39-14+
InChIKeyOASJYQZPWXMECF-KIZQSXLGSA-N
MW652.84 g/mol
LogP13.50
Rot. Bonds7

About 3-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-4-yl]-6-phenyl-9-(4-phenylphenyl)carbazole

3-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-4-yl]-6-phenyl-9-(4-phenylphenyl)carbazole (PubChem CID 145269130) has the molecular formula C49H36N2 and a molecular weight of 652.84 g/mol. Its IUPAC name is 3-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-4-yl]-6-phenyl-9-(4-phenylphenyl)carbazole.

Molecular Properties

Compound Name3-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-4-yl]-6-phenyl-9-(4-phenylphenyl)carbazole
PubChem CID145269130
Molecular FormulaC49H36N2
Molecular Weight652.84 g/mol
Exact Mass652.29
IUPAC Name3-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-4-yl]-6-phenyl-9-(4-phenylphenyl)carbazole
SMILESC=C/C=C(\C=C/C)n1c2ccccc2c2c(-c3ccc4c(c3)c3cc(-c5ccccc5)ccc3n4-c3ccc(-c4ccccc4)cc3)cccc21
InChIInChI=1S/C49H36N2/c1-3-14-39(15-4-2)51-45-22-12-11-20-42(45)49-41(21-13-23-48(49)51)38-27-31-47-44(33-38)43-32-37(35-18-9-6-10-19-35)26-30-46(43)50(47)40-28-24-36(25-29-40)34-16-7-5-8-17-34/h3-33H,1H2,2H3/b15-4-,39-14+
InChIKeyOASJYQZPWXMECF-KIZQSXLGSA-N
XLogP13.50
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 ≤ 513.50
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

4-[8-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-4-yl]dibenzofuran-4-yl]-9-phenylcarbazole
CID 156643155
3-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-3-yl]-9-(2-phenylphenyl)carbazole
CID 142321916
9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-4-yl]carbazole
CID 146187387
3-[3-[9-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-3-yl]-5-phenylphenyl]-9-phenylcarbazole
CID 129225827
4-(3-phenylphenyl)-9-(4-phenylphenyl)carbazole
CID 166660662
4-(9-phenylcarbazol-3-yl)-9-[3-(4-phenylphenyl)phenyl]carbazole
CID 165386055
4-bromo-9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazole
CID 146535446
5,9-diphenyl-3-(9-phenylcarbazol-3-yl)carbazole;5-phenyl-3-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 160685377
5,9-diphenyl-3-(9-phenylcarbazol-3-yl)carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 162115946
9-phenyl-5-(4-phenylphenyl)-3-[9-[4-(4-phenylphenyl)phenyl]carbazol-3-yl]carbazole
CID 170073009
3-[9-[4-(3,5-diphenylphenyl)phenyl]carbazol-4-yl]-9-phenylcarbazole;3-[9-[4-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole;2-(9-phenylcarbazol-2-yl)-9-(4-phenylphenyl)carbazole;4-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole;9-phenyl-2-(9-phenylcarbazol-2-yl)carbazole
CID 161127912
buta-1,3-diene;3-ethyl-6-[4-[9-[(2E,4Z)-hexa-2,4-dien-3-yl]carbazol-3-yl]phenyl]-9-phenylcarbazole
CID 145212546

Frequently Asked Questions

What is the IUPAC name of 3-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-4-yl]-6-phenyl-9-(4-phenylphenyl)carbazole?
The IUPAC name of 3-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-4-yl]-6-phenyl-9-(4-phenylphenyl)carbazole (CID 145269130) is 3-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-4-yl]-6-phenyl-9-(4-phenylphenyl)carbazole.
What is the SMILES notation for 3-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-4-yl]-6-phenyl-9-(4-phenylphenyl)carbazole?
The canonical SMILES for 3-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-4-yl]-6-phenyl-9-(4-phenylphenyl)carbazole is C=C/C=C(\C=C/C)n1c2ccccc2c2c(-c3ccc4c(c3)c3cc(-c5ccccc5)ccc3n4-c3ccc(-c4ccccc4)cc3)cccc21.
What is the InChIKey of 3-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-4-yl]-6-phenyl-9-(4-phenylphenyl)carbazole?
The InChIKey is OASJYQZPWXMECF-KIZQSXLGSA-N. The full InChI is InChI=1S/C49H36N2/c1-3-14-39(15-4-2)51-45-22-12-11-20-42(45)49-41(21-13-23-48(49)51)38-27-31-47-44(33-38)43-32-37(35-18-9-6-10-19-35)26-30-46(43)50(47)40-28-24-36(25-29-40)34-16-7-5-8-17-34/h3-33H,1H2,2H3/b15-4-,39-14+.
What are the key properties of 3-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-4-yl]-6-phenyl-9-(4-phenylphenyl)carbazole?
3-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-4-yl]-6-phenyl-9-(4-phenylphenyl)carbazole has a molecular weight of 652.84 g/mol, XLogP of 13.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbazol-4-yl]-6-phenyl-9-(4-phenylphenyl)carbazole is sourced from PubChem (CID 145269130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).