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

C35H38N2 — CID 166015123

IUPAC3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-methyl-N,N-bis(4-methylphenyl)aniline
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc(C)cc(N3c4ccccc4C4(C)CCCCC34C)c2)cc1
InChIInChI=1S/C35H38N2/c1-25-12-16-28(17-13-25)36(29-18-14-26(2)15-19-29)30-22-27(3)23-31(24-30)37-33-11-7-6-10-32(33)34(4)20-8-9-21-35(34,37)5/h6-7,10-19,22-24H,8-9,20-21H2,1-5H3
InChIKeyRXEMBHRPQAFACW-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(4-methylphenyl)aniline

3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-methyl-N,N-bis(4-methylphenyl)aniline (PubChem CID 166015123) 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(4-methylphenyl)aniline.

Molecular Properties

Compound Name3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-methyl-N,N-bis(4-methylphenyl)aniline
PubChem CID166015123
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(4-methylphenyl)aniline
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc(C)cc(N3c4ccccc4C4(C)CCCCC34C)c2)cc1
InChIInChI=1S/C35H38N2/c1-25-12-16-28(17-13-25)36(29-18-14-26(2)15-19-29)30-22-27(3)23-31(24-30)37-33-11-7-6-10-32(33)34(4)20-8-9-21-35(34,37)5/h6-7,10-19,22-24H,8-9,20-21H2,1-5H3
InChIKeyRXEMBHRPQAFACW-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(3-methylphenyl)aniline
CID 166014454
3-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-bis(4-tert-butylphenyl)-5-methylaniline
CID 166015021
3,5-bis(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-N,N-bis(4-tert-butylphenyl)-4-chloroaniline
CID 155433420
5a,10a-dimethyl-5-phenyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole
CID 142355577
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
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
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
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
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
1-N,6-N-bis(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)pyrene-1,6-diamine
CID 142355441
11-[4-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-N,N,17-trimethyl-14,14-diphenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-6-amine
CID 154619130
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(4-methylphenyl)aniline?
The IUPAC name of 3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-methyl-N,N-bis(4-methylphenyl)aniline (CID 166015123) is 3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-methyl-N,N-bis(4-methylphenyl)aniline.
What is the SMILES notation for 3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-methyl-N,N-bis(4-methylphenyl)aniline?
The canonical SMILES for 3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-methyl-N,N-bis(4-methylphenyl)aniline is Cc1ccc(N(c2ccc(C)cc2)c2cc(C)cc(N3c4ccccc4C4(C)CCCCC34C)c2)cc1.
What is the InChIKey of 3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-methyl-N,N-bis(4-methylphenyl)aniline?
The InChIKey is RXEMBHRPQAFACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2/c1-25-12-16-28(17-13-25)36(29-18-14-26(2)15-19-29)30-22-27(3)23-31(24-30)37-33-11-7-6-10-32(33)34(4)20-8-9-21-35(34,37)5/h6-7,10-19,22-24H,8-9,20-21H2,1-5H3.
What are the key properties of 3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-methyl-N,N-bis(4-methylphenyl)aniline?
3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-methyl-N,N-bis(4-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(4-methylphenyl)aniline is sourced from PubChem (CID 166015123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).