5-[2-[2-[(9aS)-4a,9a-dihydrocarbazol-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-12,12-dimethylindeno[1,2-c]carbazole

C45H36N2 — CID 126695741

IUPAC5-[2-[2-[(9aS)-4a,9a-dihydrocarbazol-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-12,12-dimethylindeno[1,2-c]carbazole
SMILESCC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1n3C1=C(c2ccccc2N2c3ccccc3C3C=CC=C[C@@H]32)C=CCC1
InChIInChI=1S/C45H36N2/c1-45(2)36-21-9-3-15-29(36)34-27-28-42-43(44(34)45)35-20-8-14-26-41(35)47(42)40-25-13-7-19-33(40)32-18-6-12-24-39(32)46-37-22-10-4-16-30(37)31-17-5-11-23-38(31)46/h3-12,14-24,26-28,30,37H,13,25H2,1-2H3/t30?,37-/m0/s1
InChIKeyYTNDGGHSYKWFNW-AZPJNPSPSA-N
MW604.80 g/mol
LogP11.55
Rot. Bonds3

About 5-[2-[2-[(9aS)-4a,9a-dihydrocarbazol-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-12,12-dimethylindeno[1,2-c]carbazole

5-[2-[2-[(9aS)-4a,9a-dihydrocarbazol-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-12,12-dimethylindeno[1,2-c]carbazole (PubChem CID 126695741) has the molecular formula C45H36N2 and a molecular weight of 604.80 g/mol. Its IUPAC name is 5-[2-[2-[(9aS)-4a,9a-dihydrocarbazol-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-12,12-dimethylindeno[1,2-c]carbazole.

Molecular Properties

Compound Name5-[2-[2-[(9aS)-4a,9a-dihydrocarbazol-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-12,12-dimethylindeno[1,2-c]carbazole
PubChem CID126695741
Molecular FormulaC45H36N2
Molecular Weight604.80 g/mol
Exact Mass604.29
IUPAC Name5-[2-[2-[(9aS)-4a,9a-dihydrocarbazol-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-12,12-dimethylindeno[1,2-c]carbazole
SMILESCC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1n3C1=C(c2ccccc2N2c3ccccc3C3C=CC=C[C@@H]32)C=CCC1
InChIInChI=1S/C45H36N2/c1-45(2)36-21-9-3-15-29(36)34-27-28-42-43(44(34)45)35-20-8-14-26-41(35)47(42)40-25-13-7-19-33(40)32-18-6-12-24-39(32)46-37-22-10-4-16-30(37)31-17-5-11-23-38(31)46/h3-12,14-24,26-28,30,37H,13,25H2,1-2H3/t30?,37-/m0/s1
InChIKeyYTNDGGHSYKWFNW-AZPJNPSPSA-N
XLogP11.55
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.80
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-[2-[2-[(9aS)-4a,9a-dihydrocarbazol-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-12,12-dimethylindeno[1,2-c]carbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[6-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)naphthalen-2-yl]-12,12-dimethylindeno[1,2-c]carbazole
CID 122548689
5-(3-carbazol-9-ylphenyl)-12,12-dimethylindeno[1,2-c]carbazole
CID 118502372
3-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-6-[3-(3,4-dihydrocarbazol-9-yl)phenyl]benzene-1,2-dicarbonitrile
CID 167280225
4-(4a,9a-dihydrocarbazol-9-yl)-N-(4-carbazol-9-ylphenyl)-N-[4-(3,4-dihydrocarbazol-9-yl)phenyl]aniline
CID 146413450
5-(9,9-dimethylfluoren-1-yl)-[1]benzothiolo[3,2-c]carbazole
CID 118503087
9-[15-(4a,9a-dihydrocarbazol-9-yl)-24-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)-9,9,18,18,27,27-hexamethyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),3(8),4,6,11(19),12(17),13,15,21(26),22,24-undecaenyl]carbazole
CID 144530913
9-[2-[4-[4-(4a,9a-dihydrocarbazol-9-yl)-3-cyanophenyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]carbazole-4-carbonitrile
CID 155085697
[3-(12,12-dimethyl-4a,12c-dihydroindeno[1,2-c]carbazol-5-yl)phenyl]-diphenyl-(9-phenylcarbazol-3-yl)silane
CID 167382039
9-dibenzofuran-4-yl-23,23-dimethyl-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
CID 122464597
4-N-[4-[4-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)phenyl]phenyl]-1-N,1-N-diphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 66585196
9-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]carbazole
CID 155323557
3-[9-(9,9-dimethylfluoren-2-yl)-4a,9a-dihydrocarbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 149382960

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[(9aS)-4a,9a-dihydrocarbazol-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-12,12-dimethylindeno[1,2-c]carbazole?
The IUPAC name of 5-[2-[2-[(9aS)-4a,9a-dihydrocarbazol-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-12,12-dimethylindeno[1,2-c]carbazole (CID 126695741) is 5-[2-[2-[(9aS)-4a,9a-dihydrocarbazol-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-12,12-dimethylindeno[1,2-c]carbazole.
What is the SMILES notation for 5-[2-[2-[(9aS)-4a,9a-dihydrocarbazol-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-12,12-dimethylindeno[1,2-c]carbazole?
The canonical SMILES for 5-[2-[2-[(9aS)-4a,9a-dihydrocarbazol-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-12,12-dimethylindeno[1,2-c]carbazole is CC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1n3C1=C(c2ccccc2N2c3ccccc3C3C=CC=C[C@@H]32)C=CCC1.
What is the InChIKey of 5-[2-[2-[(9aS)-4a,9a-dihydrocarbazol-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-12,12-dimethylindeno[1,2-c]carbazole?
The InChIKey is YTNDGGHSYKWFNW-AZPJNPSPSA-N. The full InChI is InChI=1S/C45H36N2/c1-45(2)36-21-9-3-15-29(36)34-27-28-42-43(44(34)45)35-20-8-14-26-41(35)47(42)40-25-13-7-19-33(40)32-18-6-12-24-39(32)46-37-22-10-4-16-30(37)31-17-5-11-23-38(31)46/h3-12,14-24,26-28,30,37H,13,25H2,1-2H3/t30?,37-/m0/s1.
What are the key properties of 5-[2-[2-[(9aS)-4a,9a-dihydrocarbazol-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-12,12-dimethylindeno[1,2-c]carbazole?
5-[2-[2-[(9aS)-4a,9a-dihydrocarbazol-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-12,12-dimethylindeno[1,2-c]carbazole has a molecular weight of 604.80 g/mol, XLogP of 11.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[(9aS)-4a,9a-dihydrocarbazol-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-12,12-dimethylindeno[1,2-c]carbazole is sourced from PubChem (CID 126695741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).