9-[4-[1-[4-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]phenyl]-4a,9a-dihydrocarbazole

C42H42N2 — CID 163782469

IUPAC9-[4-[1-[4-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]phenyl]-4a,9a-dihydrocarbazole
SMILESC1=CC2c3ccccc3N(c3ccc(C4(C5=CCC(n6c7c(c8c6CCC=C8)CCC=C7)C=C5)CCCCC4)cc3)C2C=C1
InChIInChI=1S/C42H42N2/c1-10-28-42(29-11-1,30-20-24-32(25-21-30)43-38-16-6-2-12-34(38)35-13-3-7-17-39(35)43)31-22-26-33(27-23-31)44-40-18-8-4-14-36(40)37-15-5-9-19-41(37)44/h2-4,6-7,9,12-14,16-17,19-26,33-34,38H,1,5,8,10-11,15,18,27-29H2
InChIKeyMPSRYTZVAWKBFU-UHFFFAOYSA-N
MW574.81 g/mol
LogP10.47
Rot. Bonds4

About 9-[4-[1-[4-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]phenyl]-4a,9a-dihydrocarbazole

9-[4-[1-[4-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]phenyl]-4a,9a-dihydrocarbazole (PubChem CID 163782469) has the molecular formula C42H42N2 and a molecular weight of 574.81 g/mol. Its IUPAC name is 9-[4-[1-[4-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]phenyl]-4a,9a-dihydrocarbazole.

Molecular Properties

Compound Name9-[4-[1-[4-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]phenyl]-4a,9a-dihydrocarbazole
PubChem CID163782469
Molecular FormulaC42H42N2
Molecular Weight574.81 g/mol
Exact Mass574.33
IUPAC Name9-[4-[1-[4-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]phenyl]-4a,9a-dihydrocarbazole
SMILESC1=CC2c3ccccc3N(c3ccc(C4(C5=CCC(n6c7c(c8c6CCC=C8)CCC=C7)C=C5)CCCCC4)cc3)C2C=C1
InChIInChI=1S/C42H42N2/c1-10-28-42(29-11-1,30-20-24-32(25-21-30)43-38-16-6-2-12-34(38)35-13-3-7-17-39(35)43)31-22-26-33(27-23-31)44-40-18-8-4-14-36(40)37-15-5-9-19-41(37)44/h2-4,6-7,9,12-14,16-17,19-26,33-34,38H,1,5,8,10-11,15,18,27-29H2
InChIKeyMPSRYTZVAWKBFU-UHFFFAOYSA-N
XLogP10.47
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.81
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-[4-[10-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]anthracen-9-yl]cyclohexa-2,4-dien-1-yl]-3,4-dihydrocarbazole
CID 142867894
4-(4a,9a-dihydrocarbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-N-[4-(3,4-dihydrocarbazol-9-yl)phenyl]aniline
CID 146413450
9-[4-[4-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3,4-dihydrocarbazole
CID 137401527
2-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(3-oxa-21-azapentacyclo[11.8.0.02,10.04,9.014,20]henicosa-1(13),2(10),4(9),7,11,14(20),15-heptaen-21-yl)cyclohexa-1,5-dien-1-yl]benzonitrile
CID 155299658
9-[3-(4a,9a-dihydrocarbazol-9-yl)-7-(1,2-dihydrocarbazol-9-yl)benzo[a]anthracen-12-yl]carbazole
CID 89220145
1-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(1,2-dihydrocarbazol-9-yl)phenyl]-3-[3,5-di(carbazol-9-yl)phenyl]benzimidazol-2-one
CID 89129785
9-[9-[4-[4-[7-(1,2,3,4-tetrahydrocarbazol-9-yl)-1,2,5,6-tetrahydrocarbazol-9-yl]phenyl]phenyl]-1,2,3,4,5,6-hexahydrocarbazol-2-yl]-4a,9a-dihydrocarbazole
CID 166943266
9-(4-methylphenyl)-4a,9a-dihydrocarbazole
CID 70834076
9-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]carbazole
CID 155323557
9-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1,3,5,7,10,12,16,18,20,22,24-undecaene
CID 145280602
9-(4-triphenylen-2-ylphenyl)-4a,9a-dihydrocarbazole
CID 118490775
3-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile
CID 167280225

Frequently Asked Questions

What is the IUPAC name of 9-[4-[1-[4-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]phenyl]-4a,9a-dihydrocarbazole?
The IUPAC name of 9-[4-[1-[4-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]phenyl]-4a,9a-dihydrocarbazole (CID 163782469) is 9-[4-[1-[4-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]phenyl]-4a,9a-dihydrocarbazole.
What is the SMILES notation for 9-[4-[1-[4-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]phenyl]-4a,9a-dihydrocarbazole?
The canonical SMILES for 9-[4-[1-[4-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]phenyl]-4a,9a-dihydrocarbazole is C1=CC2c3ccccc3N(c3ccc(C4(C5=CCC(n6c7c(c8c6CCC=C8)CCC=C7)C=C5)CCCCC4)cc3)C2C=C1.
What is the InChIKey of 9-[4-[1-[4-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]phenyl]-4a,9a-dihydrocarbazole?
The InChIKey is MPSRYTZVAWKBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N2/c1-10-28-42(29-11-1,30-20-24-32(25-21-30)43-38-16-6-2-12-34(38)35-13-3-7-17-39(35)43)31-22-26-33(27-23-31)44-40-18-8-4-14-36(40)37-15-5-9-19-41(37)44/h2-4,6-7,9,12-14,16-17,19-26,33-34,38H,1,5,8,10-11,15,18,27-29H2.
What are the key properties of 9-[4-[1-[4-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]phenyl]-4a,9a-dihydrocarbazole?
9-[4-[1-[4-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]phenyl]-4a,9a-dihydrocarbazole has a molecular weight of 574.81 g/mol, XLogP of 10.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[1-[4-(1,2,5,6-tetrahydrocarbazol-9-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]phenyl]-4a,9a-dihydrocarbazole is sourced from PubChem (CID 163782469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).