3-cyclohexa-1,5-dien-1-yl-6-(9-ethenyl-6-phenylcarbazol-3-yl)-9-methylcarbazole

C39H30N2 — CID 163449855

IUPAC3-cyclohexa-1,5-dien-1-yl-6-(9-ethenyl-6-phenylcarbazol-3-yl)-9-methylcarbazole
SMILESC=Cn1c2ccc(-c3ccccc3)cc2c2cc(-c3ccc4c(c3)c3cc(C5=CCCC=C5)ccc3n4C)ccc21
InChIInChI=1S/C39H30N2/c1-3-41-38-20-16-29(27-12-8-5-9-13-27)23-34(38)35-25-31(17-21-39(35)41)30-15-19-37-33(24-30)32-22-28(14-18-36(32)40(37)2)26-10-6-4-7-11-26/h3,5-6,8-25H,1,4,7H2,2H3
InChIKeyBFRMAYFPTVSQNA-UHFFFAOYSA-N
MW526.68 g/mol
LogP10.61
Rot. Bonds4

About 3-cyclohexa-1,5-dien-1-yl-6-(9-ethenyl-6-phenylcarbazol-3-yl)-9-methylcarbazole

3-cyclohexa-1,5-dien-1-yl-6-(9-ethenyl-6-phenylcarbazol-3-yl)-9-methylcarbazole (PubChem CID 163449855) has the molecular formula C39H30N2 and a molecular weight of 526.68 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-yl-6-(9-ethenyl-6-phenylcarbazol-3-yl)-9-methylcarbazole.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-yl-6-(9-ethenyl-6-phenylcarbazol-3-yl)-9-methylcarbazole
PubChem CID163449855
Molecular FormulaC39H30N2
Molecular Weight526.68 g/mol
Exact Mass526.24
IUPAC Name3-cyclohexa-1,5-dien-1-yl-6-(9-ethenyl-6-phenylcarbazol-3-yl)-9-methylcarbazole
SMILESC=Cn1c2ccc(-c3ccccc3)cc2c2cc(-c3ccc4c(c3)c3cc(C5=CCCC=C5)ccc3n4C)ccc21
InChIInChI=1S/C39H30N2/c1-3-41-38-20-16-29(27-12-8-5-9-13-27)23-34(38)35-25-31(17-21-39(35)41)30-15-19-37-33(24-30)32-22-28(14-18-36(32)40(37)2)26-10-6-4-7-11-26/h3,5-6,8-25H,1,4,7H2,2H3
InChIKeyBFRMAYFPTVSQNA-UHFFFAOYSA-N
XLogP10.61
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylcarbazole
CID 130456805
9-methyl-3-(9-methylcarbazol-3-yl)-6-(4-phenylphenyl)carbazole
CID 134359342
N-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 166876411
cyclohexa-1,5-dien-1-ylbenzene;methane
CID 156791104
2-(3-cyclohexa-1,5-dien-1-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 144909896
3,9-dimethyl-6-phenylcarbazole
CID 59499447
4-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-(4-phenylphenyl)pyridine
CID 138636514
3-cyclohexa-1,5-dien-1-yl-6-(6,9-diphenyl-1,2-dihydrocarbazol-1-yl)-9-phenylcarbazole
CID 167138282
9-[3-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;ethane
CID 177063272
24-(3-cyclohexa-1,5-dien-1-ylphenyl)-6,10-diphenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene;ethane
CID 144604490
3-(9-ethenylcarbazol-3-yl)-9-phenylcarbazole
CID 118406403
9-methyl-3-(9-methylcarbazol-2-yl)-6-phenylcarbazole;9-methyl-3-(9-methylcarbazol-3-yl)-6-phenylcarbazole;9-methyl-3-(9-methylcarbazol-3-yl)-6-(4-phenylphenyl)carbazole
CID 157228450

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,5-dien-1-yl-6-(9-ethenyl-6-phenylcarbazol-3-yl)-9-methylcarbazole?
The IUPAC name of 3-cyclohexa-1,5-dien-1-yl-6-(9-ethenyl-6-phenylcarbazol-3-yl)-9-methylcarbazole (CID 163449855) is 3-cyclohexa-1,5-dien-1-yl-6-(9-ethenyl-6-phenylcarbazol-3-yl)-9-methylcarbazole.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-yl-6-(9-ethenyl-6-phenylcarbazol-3-yl)-9-methylcarbazole?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-yl-6-(9-ethenyl-6-phenylcarbazol-3-yl)-9-methylcarbazole is C=Cn1c2ccc(-c3ccccc3)cc2c2cc(-c3ccc4c(c3)c3cc(C5=CCCC=C5)ccc3n4C)ccc21.
What is the InChIKey of 3-cyclohexa-1,5-dien-1-yl-6-(9-ethenyl-6-phenylcarbazol-3-yl)-9-methylcarbazole?
The InChIKey is BFRMAYFPTVSQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N2/c1-3-41-38-20-16-29(27-12-8-5-9-13-27)23-34(38)35-25-31(17-21-39(35)41)30-15-19-37-33(24-30)32-22-28(14-18-36(32)40(37)2)26-10-6-4-7-11-26/h3,5-6,8-25H,1,4,7H2,2H3.
What are the key properties of 3-cyclohexa-1,5-dien-1-yl-6-(9-ethenyl-6-phenylcarbazol-3-yl)-9-methylcarbazole?
3-cyclohexa-1,5-dien-1-yl-6-(9-ethenyl-6-phenylcarbazol-3-yl)-9-methylcarbazole has a molecular weight of 526.68 g/mol, XLogP of 10.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-yl-6-(9-ethenyl-6-phenylcarbazol-3-yl)-9-methylcarbazole is sourced from PubChem (CID 163449855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).