9-[2-[(3Z)-4-(2,7,10-trimethylphenanthren-9-yl)buta-1,3-dien-2-yl]phenyl]carbazole

C39H31N — CID 163580544

IUPAC9-[2-[(3Z)-4-(2,7,10-trimethylphenanthren-9-yl)buta-1,3-dien-2-yl]phenyl]carbazole
SMILESC=C(/C=C\c1c(C)c2cc(C)ccc2c2ccc(C)cc12)c1ccccc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C39H31N/c1-25-17-20-31-32-21-18-26(2)24-36(32)30(28(4)35(31)23-25)22-19-27(3)29-11-5-8-14-37(29)40-38-15-9-6-12-33(38)34-13-7-10-16-39(34)40/h5-24H,3H2,1-2,4H3/b22-19-
InChIKeyGHEZOLIEQUJWNB-QOCHGBHMSA-N
MW513.68 g/mol
LogP10.74
Rot. Bonds4

About 9-[2-[(3Z)-4-(2,7,10-trimethylphenanthren-9-yl)buta-1,3-dien-2-yl]phenyl]carbazole

9-[2-[(3Z)-4-(2,7,10-trimethylphenanthren-9-yl)buta-1,3-dien-2-yl]phenyl]carbazole (PubChem CID 163580544) has the molecular formula C39H31N and a molecular weight of 513.68 g/mol. Its IUPAC name is 9-[2-[(3Z)-4-(2,7,10-trimethylphenanthren-9-yl)buta-1,3-dien-2-yl]phenyl]carbazole.

Molecular Properties

Compound Name9-[2-[(3Z)-4-(2,7,10-trimethylphenanthren-9-yl)buta-1,3-dien-2-yl]phenyl]carbazole
PubChem CID163580544
Molecular FormulaC39H31N
Molecular Weight513.68 g/mol
Exact Mass513.25
IUPAC Name9-[2-[(3Z)-4-(2,7,10-trimethylphenanthren-9-yl)buta-1,3-dien-2-yl]phenyl]carbazole
SMILESC=C(/C=C\c1c(C)c2cc(C)ccc2c2ccc(C)cc12)c1ccccc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C39H31N/c1-25-17-20-31-32-21-18-26(2)24-36(32)30(28(4)35(31)23-25)22-19-27(3)29-11-5-8-14-37(29)40-38-15-9-6-12-33(38)34-13-7-10-16-39(34)40/h5-24H,3H2,1-2,4H3/b22-19-
InChIKeyGHEZOLIEQUJWNB-QOCHGBHMSA-N
XLogP10.74
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-methyl-9-[2-(3-methylcarbazol-9-yl)phenyl]carbazole
CID 58771355
3,6-dimethyl-9-[2-[2-(3-methylcarbazol-9-yl)phenyl]phenyl]carbazole
CID 170060425
9-[2-(2-carbazol-9-ylphenyl)phenyl]-3-methylcarbazole
CID 170201849
9-[3-ethenyl-2-[(Z)-prop-1-enyl]phenyl]-3-methylcarbazole
CID 144919572
16,20-dimethyl-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14(19),15,17,21,23-dodecaene
CID 164939565
9-[4,6-bis(3-methylcarbazol-9-yl)-1,3,5-triazin-2-yl]-3-methylcarbazole
CID 155367112
2,9,10-trimethylphenanthrene
CID 11345039
2-(2,6-dimethyl-4-pyridinyl)-5-[2-methyl-3-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]indol-1-yl]-4-[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 134301966
9-(2-chlorophenyl)-2,6-dimethylcarbazole
CID 177425855
9-[(3Z)-4-(3-methyl-1-triphenylen-2-ylindol-2-yl)buta-1,3-dien-2-yl]carbazole
CID 174253158
2-methyl-9-phenylcarbazole;3-methyl-9-phenylcarbazole
CID 159508303
2-fluoro-9-(2-fluorophenyl)-3,6-dimethylcarbazole
CID 146656306

Frequently Asked Questions

What is the IUPAC name of 9-[2-[(3Z)-4-(2,7,10-trimethylphenanthren-9-yl)buta-1,3-dien-2-yl]phenyl]carbazole?
The IUPAC name of 9-[2-[(3Z)-4-(2,7,10-trimethylphenanthren-9-yl)buta-1,3-dien-2-yl]phenyl]carbazole (CID 163580544) is 9-[2-[(3Z)-4-(2,7,10-trimethylphenanthren-9-yl)buta-1,3-dien-2-yl]phenyl]carbazole.
What is the SMILES notation for 9-[2-[(3Z)-4-(2,7,10-trimethylphenanthren-9-yl)buta-1,3-dien-2-yl]phenyl]carbazole?
The canonical SMILES for 9-[2-[(3Z)-4-(2,7,10-trimethylphenanthren-9-yl)buta-1,3-dien-2-yl]phenyl]carbazole is C=C(/C=C\c1c(C)c2cc(C)ccc2c2ccc(C)cc12)c1ccccc1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 9-[2-[(3Z)-4-(2,7,10-trimethylphenanthren-9-yl)buta-1,3-dien-2-yl]phenyl]carbazole?
The InChIKey is GHEZOLIEQUJWNB-QOCHGBHMSA-N. The full InChI is InChI=1S/C39H31N/c1-25-17-20-31-32-21-18-26(2)24-36(32)30(28(4)35(31)23-25)22-19-27(3)29-11-5-8-14-37(29)40-38-15-9-6-12-33(38)34-13-7-10-16-39(34)40/h5-24H,3H2,1-2,4H3/b22-19-.
What are the key properties of 9-[2-[(3Z)-4-(2,7,10-trimethylphenanthren-9-yl)buta-1,3-dien-2-yl]phenyl]carbazole?
9-[2-[(3Z)-4-(2,7,10-trimethylphenanthren-9-yl)buta-1,3-dien-2-yl]phenyl]carbazole has a molecular weight of 513.68 g/mol, XLogP of 10.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[(3Z)-4-(2,7,10-trimethylphenanthren-9-yl)buta-1,3-dien-2-yl]phenyl]carbazole is sourced from PubChem (CID 163580544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).