3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-methyl-N,N-bis(3-methylphenyl)aniline

C35H38N2 — CID 166014454

IUPAC3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-methyl-N,N-bis(3-methylphenyl)aniline
SMILESCc1cccc(N(c2cccc(C)c2)c2cc(C)cc(N3c4ccccc4C4(C)CCCCC34C)c2)c1
InChIInChI=1S/C35H38N2/c1-25-12-10-14-28(20-25)36(29-15-11-13-26(2)21-29)30-22-27(3)23-31(24-30)37-33-17-7-6-16-32(33)34(4)18-8-9-19-35(34,37)5/h6-7,10-17,20-24H,8-9,18-19H2,1-5H3
InChIKeyKBPDNHZOZJLLCU-UHFFFAOYSA-N
MW486.70 g/mol
LogP9.82
Rot. Bonds4

About 3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-methyl-N,N-bis(3-methylphenyl)aniline

3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-methyl-N,N-bis(3-methylphenyl)aniline (PubChem CID 166014454) has the molecular formula C35H38N2 and a molecular weight of 486.70 g/mol. Its IUPAC name is 3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-methyl-N,N-bis(3-methylphenyl)aniline.

Molecular Properties

Compound Name3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-methyl-N,N-bis(3-methylphenyl)aniline
PubChem CID166014454
Molecular FormulaC35H38N2
Molecular Weight486.70 g/mol
Exact Mass486.30
IUPAC Name3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-methyl-N,N-bis(3-methylphenyl)aniline
SMILESCc1cccc(N(c2cccc(C)c2)c2cc(C)cc(N3c4ccccc4C4(C)CCCCC34C)c2)c1
InChIInChI=1S/C35H38N2/c1-25-12-10-14-28(20-25)36(29-15-11-13-26(2)21-29)30-22-27(3)23-31(24-30)37-33-17-7-6-16-32(33)34(4)18-8-9-19-35(34,37)5/h6-7,10-17,20-24H,8-9,18-19H2,1-5H3
InChIKeyKBPDNHZOZJLLCU-UHFFFAOYSA-N
XLogP9.82
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-methyl-N,N-bis(4-methylphenyl)aniline
CID 166015123
3-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-bis(4-tert-butylphenyl)-5-methylaniline
CID 166015021
3-N-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-2-chloro-1-N,1-N,3-N,5-tetraphenylbenzene-1,3-diamine
CID 166583638
5a,10a-dimethyl-5-phenyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole
CID 142355577
3,8,11-trimethyl-N,N-bis(3-methylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaen-24-amine
CID 166014916
N-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-N-[3-(6-ethyl-1-phenylindol-2-yl)-5-methylphenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-amine
CID 163426970
10-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5,16-dimethyl-13-(3-methylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 174008085
11-tert-butyl-3,8-dimethyl-N,N-bis(3-methylphenyl)-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15,17,19,22(26),23-nonaen-24-amine
CID 166014452
3,5-bis(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-bis(4-tert-butylphenyl)-4-chloroaniline
CID 155433420
20,25,28-trimethyl-N,N-bis(3-methylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26(32),27,29-dodecaen-16-amine
CID 166014088
3-N-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 166583636
9-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-3,6-ditert-butylcarbazole
CID 166014727

Frequently Asked Questions

What is the IUPAC name of 3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-methyl-N,N-bis(3-methylphenyl)aniline?
The IUPAC name of 3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-methyl-N,N-bis(3-methylphenyl)aniline (CID 166014454) is 3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-methyl-N,N-bis(3-methylphenyl)aniline.
What is the SMILES notation for 3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-methyl-N,N-bis(3-methylphenyl)aniline?
The canonical SMILES for 3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-methyl-N,N-bis(3-methylphenyl)aniline is Cc1cccc(N(c2cccc(C)c2)c2cc(C)cc(N3c4ccccc4C4(C)CCCCC34C)c2)c1.
What is the InChIKey of 3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-methyl-N,N-bis(3-methylphenyl)aniline?
The InChIKey is KBPDNHZOZJLLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2/c1-25-12-10-14-28(20-25)36(29-15-11-13-26(2)21-29)30-22-27(3)23-31(24-30)37-33-17-7-6-16-32(33)34(4)18-8-9-19-35(34,37)5/h6-7,10-17,20-24H,8-9,18-19H2,1-5H3.
What are the key properties of 3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-methyl-N,N-bis(3-methylphenyl)aniline?
3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-methyl-N,N-bis(3-methylphenyl)aniline has a molecular weight of 486.70 g/mol, XLogP of 9.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-methyl-N,N-bis(3-methylphenyl)aniline is sourced from PubChem (CID 166014454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).