4-[8-(2-carbazol-9-ylphenyl)-8,9-dihydrodibenzothiophen-2-yl]cyclohexa-1,5-dien-1-amine

C36H28N2S — CID 139565912

IUPAC4-[8-(2-carbazol-9-ylphenyl)-8,9-dihydrodibenzothiophen-2-yl]cyclohexa-1,5-dien-1-amine
SMILESNC1=CCC(c2ccc3sc4c(c3c2)CC(c2ccccc2-n2c3ccccc3c3ccccc32)C=C4)C=C1
InChIInChI=1S/C36H28N2S/c37-26-17-13-23(14-18-26)24-15-19-35-30(21-24)31-22-25(16-20-36(31)39-35)27-7-1-4-10-32(27)38-33-11-5-2-8-28(33)29-9-3-6-12-34(29)38/h1-13,15-21,23,25H,14,22,37H2
InChIKeyNDGVVWHPDXEGDX-UHFFFAOYSA-N
MW520.70 g/mol
LogP9.24
Rot. Bonds3

About 4-[8-(2-carbazol-9-ylphenyl)-8,9-dihydrodibenzothiophen-2-yl]cyclohexa-1,5-dien-1-amine

4-[8-(2-carbazol-9-ylphenyl)-8,9-dihydrodibenzothiophen-2-yl]cyclohexa-1,5-dien-1-amine (PubChem CID 139565912) has the molecular formula C36H28N2S and a molecular weight of 520.70 g/mol. Its IUPAC name is 4-[8-(2-carbazol-9-ylphenyl)-8,9-dihydrodibenzothiophen-2-yl]cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-[8-(2-carbazol-9-ylphenyl)-8,9-dihydrodibenzothiophen-2-yl]cyclohexa-1,5-dien-1-amine
PubChem CID139565912
Molecular FormulaC36H28N2S
Molecular Weight520.70 g/mol
Exact Mass520.20
IUPAC Name4-[8-(2-carbazol-9-ylphenyl)-8,9-dihydrodibenzothiophen-2-yl]cyclohexa-1,5-dien-1-amine
SMILESNC1=CCC(c2ccc3sc4c(c3c2)CC(c2ccccc2-n2c3ccccc3c3ccccc32)C=C4)C=C1
InChIInChI=1S/C36H28N2S/c37-26-17-13-23(14-18-26)24-15-19-35-30(21-24)31-22-25(16-20-36(31)39-35)27-7-1-4-10-32(27)38-33-11-5-2-8-28(33)29-9-3-6-12-34(29)38/h1-13,15-21,23,25H,14,22,37H2
InChIKeyNDGVVWHPDXEGDX-UHFFFAOYSA-N
XLogP9.24
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(2-carbazol-9-ylphenyl)cyclohexa-1,5-dien-1-yl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 155396661
9-cyclohexa-1,5-dien-1-yl-3-(9-dibenzothiophen-4-yl-3,4-dihydrocarbazol-3-yl)carbazole
CID 166889623
9-[4-(4-carbazol-9-ylcyclohexa-2,4-dien-1-yl)phenyl]carbazole
CID 129310423
9-[4-[3-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)-3,4-dihydrocarbazol-9-yl]phenyl]carbazole
CID 129272471
4-[8-(9-phenyl-3,4-dihydrocarbazol-3-yl)dibenzothiophen-2-yl]benzonitrile
CID 135233863
9-dibenzothiophen-1-yl-3-[9-(3-phenylphenyl)-2,3-dihydrocarbazol-3-yl]carbazole
CID 166952379
2-bromo-1,2-dihydrodibenzothiophene
CID 135176935
2-carbazol-9-yl-9-(6-carbazol-9-yldibenzothiophen-2-yl)carbazole;2-carbazol-9-yl-9-(6-carbazol-9-yldibenzothiophen-4-yl)carbazole;2-carbazol-9-yl-9-[8-(9H-fluoren-9-yl)dibenzothiophen-4-yl]carbazole
CID 161216677
3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)-9-[3-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]carbazole
CID 139438644
2-carbazol-9-yl-N-(4-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-N-phenyldibenzothiophen-4-amine
CID 156521111
3-[(8R)-8-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-8,9-dihydrodibenzothiophen-1-yl]xanthen-9-one
CID 176758674
9-phenyl-1-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazole
CID 118228720

Frequently Asked Questions

What is the IUPAC name of 4-[8-(2-carbazol-9-ylphenyl)-8,9-dihydrodibenzothiophen-2-yl]cyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-[8-(2-carbazol-9-ylphenyl)-8,9-dihydrodibenzothiophen-2-yl]cyclohexa-1,5-dien-1-amine (CID 139565912) is 4-[8-(2-carbazol-9-ylphenyl)-8,9-dihydrodibenzothiophen-2-yl]cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-[8-(2-carbazol-9-ylphenyl)-8,9-dihydrodibenzothiophen-2-yl]cyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-[8-(2-carbazol-9-ylphenyl)-8,9-dihydrodibenzothiophen-2-yl]cyclohexa-1,5-dien-1-amine is NC1=CCC(c2ccc3sc4c(c3c2)CC(c2ccccc2-n2c3ccccc3c3ccccc32)C=C4)C=C1.
What is the InChIKey of 4-[8-(2-carbazol-9-ylphenyl)-8,9-dihydrodibenzothiophen-2-yl]cyclohexa-1,5-dien-1-amine?
The InChIKey is NDGVVWHPDXEGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N2S/c37-26-17-13-23(14-18-26)24-15-19-35-30(21-24)31-22-25(16-20-36(31)39-35)27-7-1-4-10-32(27)38-33-11-5-2-8-28(33)29-9-3-6-12-34(29)38/h1-13,15-21,23,25H,14,22,37H2.
What are the key properties of 4-[8-(2-carbazol-9-ylphenyl)-8,9-dihydrodibenzothiophen-2-yl]cyclohexa-1,5-dien-1-amine?
4-[8-(2-carbazol-9-ylphenyl)-8,9-dihydrodibenzothiophen-2-yl]cyclohexa-1,5-dien-1-amine has a molecular weight of 520.70 g/mol, XLogP of 9.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2-carbazol-9-ylphenyl)-8,9-dihydrodibenzothiophen-2-yl]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 139565912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).