5-carbazol-9-yl-4-(4,6-dihydro-3H-cyclohepta[b][1]benzothiol-9-yl)-3-methylcyclohexa-1,5-dien-1-amine

C32H28N2S — CID 170382400

IUPAC5-carbazol-9-yl-4-(4,6-dihydro-3H-cyclohepta[b][1]benzothiol-9-yl)-3-methylcyclohexa-1,5-dien-1-amine
SMILESCC1C=C(N)C=C(n2c3ccccc3c3ccccc32)C1C1=Cc2c(sc3c2C=CCC3)CC=C1
InChIInChI=1S/C32H28N2S/c1-20-17-22(33)19-29(34-27-13-5-2-10-23(27)24-11-3-6-14-28(24)34)32(20)21-9-8-16-31-26(18-21)25-12-4-7-15-30(25)35-31/h2-6,8-14,17-20,32H,7,15-16,33H2,1H3
InChIKeyRZYGAOGWCIDTLE-UHFFFAOYSA-N
MW472.66 g/mol
LogP7.96
Rot. Bonds2

About 5-carbazol-9-yl-4-(4,6-dihydro-3H-cyclohepta[b][1]benzothiol-9-yl)-3-methylcyclohexa-1,5-dien-1-amine

5-carbazol-9-yl-4-(4,6-dihydro-3H-cyclohepta[b][1]benzothiol-9-yl)-3-methylcyclohexa-1,5-dien-1-amine (PubChem CID 170382400) has the molecular formula C32H28N2S and a molecular weight of 472.66 g/mol. Its IUPAC name is 5-carbazol-9-yl-4-(4,6-dihydro-3H-cyclohepta[b][1]benzothiol-9-yl)-3-methylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name5-carbazol-9-yl-4-(4,6-dihydro-3H-cyclohepta[b][1]benzothiol-9-yl)-3-methylcyclohexa-1,5-dien-1-amine
PubChem CID170382400
Molecular FormulaC32H28N2S
Molecular Weight472.66 g/mol
Exact Mass472.20
IUPAC Name5-carbazol-9-yl-4-(4,6-dihydro-3H-cyclohepta[b][1]benzothiol-9-yl)-3-methylcyclohexa-1,5-dien-1-amine
SMILESCC1C=C(N)C=C(n2c3ccccc3c3ccccc32)C1C1=Cc2c(sc3c2C=CCC3)CC=C1
InChIInChI=1S/C32H28N2S/c1-20-17-22(33)19-29(34-27-13-5-2-10-23(27)24-11-3-6-14-28(24)34)32(20)21-9-8-16-31-26(18-21)25-12-4-7-15-30(25)35-31/h2-6,8-14,17-20,32H,7,15-16,33H2,1H3
InChIKeyRZYGAOGWCIDTLE-UHFFFAOYSA-N
XLogP7.96
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.66
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-phenyl-10,11-dihydro-[1]benzothiolo[3,2-c]carbazole
CID 123696000
5-(4-phenylphenyl)-10,11-dihydro-[1]benzothiolo[3,2-c]carbazole
CID 144884862
9-[8-(1,2-dihydrocarbazol-9-yl)dibenzothiophen-2-yl]carbazole
CID 118698975
9-[6-(1,2-dihydrocarbazol-9-yl)dibenzothiophen-4-yl]carbazole
CID 134388922
12-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9,10-dihydro-[1]benzothiolo[2,3-a]carbazole
CID 129200006
9-[3,5-di(carbazol-9-yl)-6-methylcyclohexa-1,3-dien-1-yl]carbazole
CID 163450266
9-[6-(1,2-dihydrocarbazol-9-yl)-9,10-dimethylanthracen-2-yl]carbazole
CID 88673510
2-(4-carbazol-9-ylphenyl)-4,7-bis[4-(6,7-dihydrodibenzothiophen-2-yl)phenyl]-1,3-benzothiazole
CID 144624129
3-[8-(2-methyl-1,2,7,8-tetrahydrocarbazol-9-yl)dibenzothiophen-2-yl]-9-phenylcarbazole
CID 163785527
11-phenyl-12-[3-[3-(12-phenyl-7,8-dihydroindolo[2,3-a]carbazol-11-yl)-5-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-5-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]indolo[2,3-a]carbazole
CID 88912475
6-[9-(2,6-dipyridin-2-yl-4-pyridinyl)carbazol-3-yl]-12-phenyl-3,4-dihydro-[1]benzothiolo[3,2-a]carbazole
CID 167148711
4-dibenzothiophen-1-yl-9-[3-[4-(6,7-dihydrodibenzothiophen-1-yl)carbazol-9-yl]phenyl]carbazole
CID 163518743

Frequently Asked Questions

What is the IUPAC name of 5-carbazol-9-yl-4-(4,6-dihydro-3H-cyclohepta[b][1]benzothiol-9-yl)-3-methylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 5-carbazol-9-yl-4-(4,6-dihydro-3H-cyclohepta[b][1]benzothiol-9-yl)-3-methylcyclohexa-1,5-dien-1-amine (CID 170382400) is 5-carbazol-9-yl-4-(4,6-dihydro-3H-cyclohepta[b][1]benzothiol-9-yl)-3-methylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 5-carbazol-9-yl-4-(4,6-dihydro-3H-cyclohepta[b][1]benzothiol-9-yl)-3-methylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 5-carbazol-9-yl-4-(4,6-dihydro-3H-cyclohepta[b][1]benzothiol-9-yl)-3-methylcyclohexa-1,5-dien-1-amine is CC1C=C(N)C=C(n2c3ccccc3c3ccccc32)C1C1=Cc2c(sc3c2C=CCC3)CC=C1.
What is the InChIKey of 5-carbazol-9-yl-4-(4,6-dihydro-3H-cyclohepta[b][1]benzothiol-9-yl)-3-methylcyclohexa-1,5-dien-1-amine?
The InChIKey is RZYGAOGWCIDTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2S/c1-20-17-22(33)19-29(34-27-13-5-2-10-23(27)24-11-3-6-14-28(24)34)32(20)21-9-8-16-31-26(18-21)25-12-4-7-15-30(25)35-31/h2-6,8-14,17-20,32H,7,15-16,33H2,1H3.
What are the key properties of 5-carbazol-9-yl-4-(4,6-dihydro-3H-cyclohepta[b][1]benzothiol-9-yl)-3-methylcyclohexa-1,5-dien-1-amine?
5-carbazol-9-yl-4-(4,6-dihydro-3H-cyclohepta[b][1]benzothiol-9-yl)-3-methylcyclohexa-1,5-dien-1-amine has a molecular weight of 472.66 g/mol, XLogP of 7.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbazol-9-yl-4-(4,6-dihydro-3H-cyclohepta[b][1]benzothiol-9-yl)-3-methylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 170382400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).