2-N,9-dimethyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine

C40H32F3N3O — CID 23593274

IUPAC2-N,9-dimethyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine
SMILESCc1ccc(Oc2ccc(N(c3ccccc3)c3ccc4c5ccc(N(C)c6ccc(C(F)(F)F)cc6)cc5n(C)c4c3)cc2)cc1
InChIInChI=1S/C40H32F3N3O/c1-27-9-19-34(20-10-27)47-35-21-15-31(16-22-35)46(30-7-5-4-6-8-30)33-18-24-37-36-23-17-32(25-38(36)45(3)39(37)26-33)44(2)29-13-11-28(12-14-29)40(41,42)43/h4-26H,1-3H3
InChIKeyXYTHXRMUOYEXMQ-UHFFFAOYSA-N
MW627.71 g/mol
LogP11.69
Rot. Bonds7

About 2-N,9-dimethyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine

2-N,9-dimethyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine (PubChem CID 23593274) has the molecular formula C40H32F3N3O and a molecular weight of 627.71 g/mol. Its IUPAC name is 2-N,9-dimethyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine.

Molecular Properties

Compound Name2-N,9-dimethyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine
PubChem CID23593274
Molecular FormulaC40H32F3N3O
Molecular Weight627.71 g/mol
Exact Mass627.25
IUPAC Name2-N,9-dimethyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine
SMILESCc1ccc(Oc2ccc(N(c3ccccc3)c3ccc4c5ccc(N(C)c6ccc(C(F)(F)F)cc6)cc5n(C)c4c3)cc2)cc1
InChIInChI=1S/C40H32F3N3O/c1-27-9-19-34(20-10-27)47-35-21-15-31(16-22-35)46(30-7-5-4-6-8-30)33-18-24-37-36-23-17-32(25-38(36)45(3)39(37)26-33)44(2)29-13-11-28(12-14-29)40(41,42)43/h4-26H,1-3H3
InChIKeyXYTHXRMUOYEXMQ-UHFFFAOYSA-N
XLogP11.69
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.71
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(4-Methoxyphenyl)ethyl]-2,8-dimethyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 44126325
5-Benzyl-2-(3-phenoxy-propyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 44351103
8-Fluoro-5-[2-(4-methoxyphenyl)ethyl]-2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 46225027
3-{[4-(4-ethoxybenzyl)piperazin-1-yl]methyl}-9-ethyl-9H-carbazole
CID 4351158
2-[3-(4-Fluoro-phenoxy)-propyl]-5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 10382508
N-(2-carbazol-9-ylethyl)-2-(4-methoxyphenyl)-N-methylethanamine
CID 9820170
3-carbazol-9-yl-N-[2-(4-methoxyphenyl)ethyl]-N-methylpropan-1-amine
CID 9951389
8-Fluoro-5-[(Z)-2-(4-methoxyphenyl)-vinyl]-2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 46224944
9-[3-[(3S,5R)-4-[2-(4-methoxyphenyl)ethyl]-3,5-dimethylpiperazin-1-yl]propyl]carbazole
CID 145961630
4-[3-(dimethylamino)propoxy]-N-[[9-[3-(dimethylamino)propyl]-6-(4-methoxyphenyl)carbazol-3-yl]methyl]aniline
CID 155564411
9-[2-[4-[2-(4-Methoxyphenyl)ethyl]piperazin-1-yl]ethyl]carbazole
CID 9909687
3-carbazol-9-yl-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 17958502

Frequently Asked Questions

What is the IUPAC name of 2-N,9-dimethyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine?
The IUPAC name of 2-N,9-dimethyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine (CID 23593274) is 2-N,9-dimethyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine.
What is the SMILES notation for 2-N,9-dimethyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine?
The canonical SMILES for 2-N,9-dimethyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine is Cc1ccc(Oc2ccc(N(c3ccccc3)c3ccc4c5ccc(N(C)c6ccc(C(F)(F)F)cc6)cc5n(C)c4c3)cc2)cc1.
What is the InChIKey of 2-N,9-dimethyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine?
The InChIKey is XYTHXRMUOYEXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32F3N3O/c1-27-9-19-34(20-10-27)47-35-21-15-31(16-22-35)46(30-7-5-4-6-8-30)33-18-24-37-36-23-17-32(25-38(36)45(3)39(37)26-33)44(2)29-13-11-28(12-14-29)40(41,42)43/h4-26H,1-3H3.
What are the key properties of 2-N,9-dimethyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine?
2-N,9-dimethyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine has a molecular weight of 627.71 g/mol, XLogP of 11.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,9-dimethyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyl-2-N-[4-(trifluoromethyl)phenyl]carbazole-2,7-diamine is sourced from PubChem (CID 23593274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).