9-chloro-N-cyclohexa-1,5-dien-1-yl-N-(5,6-dihydronaphthalen-2-yl)dibenzothiophen-3-amine

C28H22ClNS — CID 138529888

IUPAC9-chloro-N-cyclohexa-1,5-dien-1-yl-N-(5,6-dihydronaphthalen-2-yl)dibenzothiophen-3-amine
SMILESClc1cccc2sc3cc(N(C4=CCCC=C4)c4ccc5c(c4)C=CCC5)ccc3c12
InChIInChI=1S/C28H22ClNS/c29-25-11-6-12-26-28(25)24-16-15-23(18-27(24)31-26)30(21-9-2-1-3-10-21)22-14-13-19-7-4-5-8-20(19)17-22/h2,5-6,8-18H,1,3-4,7H2
InChIKeyVECUJWVPKZIOAQ-UHFFFAOYSA-N
MW440.01 g/mol
LogP9.04
Rot. Bonds3

About 9-chloro-N-cyclohexa-1,5-dien-1-yl-N-(5,6-dihydronaphthalen-2-yl)dibenzothiophen-3-amine

9-chloro-N-cyclohexa-1,5-dien-1-yl-N-(5,6-dihydronaphthalen-2-yl)dibenzothiophen-3-amine (PubChem CID 138529888) has the molecular formula C28H22ClNS and a molecular weight of 440.01 g/mol. Its IUPAC name is 9-chloro-N-cyclohexa-1,5-dien-1-yl-N-(5,6-dihydronaphthalen-2-yl)dibenzothiophen-3-amine.

Molecular Properties

Compound Name9-chloro-N-cyclohexa-1,5-dien-1-yl-N-(5,6-dihydronaphthalen-2-yl)dibenzothiophen-3-amine
PubChem CID138529888
Molecular FormulaC28H22ClNS
Molecular Weight440.01 g/mol
Exact Mass439.12
IUPAC Name9-chloro-N-cyclohexa-1,5-dien-1-yl-N-(5,6-dihydronaphthalen-2-yl)dibenzothiophen-3-amine
SMILESClc1cccc2sc3cc(N(C4=CCCC=C4)c4ccc5c(c4)C=CCC5)ccc3c12
InChIInChI=1S/C28H22ClNS/c29-25-11-6-12-26-28(25)24-16-15-23(18-27(24)31-26)30(21-9-2-1-3-10-21)22-14-13-19-7-4-5-8-20(19)17-22/h2,5-6,8-18H,1,3-4,7H2
InChIKeyVECUJWVPKZIOAQ-UHFFFAOYSA-N
XLogP9.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.01
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-N-cyclohexa-1,5-dien-1-yl-9-(5,6-dihydronaphthalen-2-yl)-10-naphthalen-2-yl-2-N,6-N,6-N-triphenylanthracene-2,6-diamine
CID 88562951
1-N-cyclohexa-1,5-dien-1-yl-4-N-[4-[N-(7,8-dihydronaphthalen-2-yl)anilino]phenyl]-1-N-naphthalen-2-yl-4-N-[4-(N-naphthalen-2-ylanilino)phenyl]benzene-1,4-diamine
CID 89189824
9-chloro-N-dibenzothiophen-2-yl-N-phenyldibenzothiophen-2-amine
CID 139525351
N-(9-chlorodibenzothiophen-3-yl)-N-(9,9-dimethylfluoren-3-yl)dibenzofuran-3-amine
CID 139525661
7-N-(9-fluorodibenzothiophen-2-yl)-2-N-(4-methylcyclohexa-1,5-dien-1-yl)-2-N,7-N-diphenyldibenzothiophene-2,7-diamine
CID 154955210
N-cyclohexa-1,5-dien-1-yl-N-phenyl-8-[8-(N-phenylanilino)-6,7-dihydrodibenzothiophen-2-yl]dibenzothiophen-2-amine;ethane
CID 144788019
1-N-cyclohexa-1,5-dien-1-yl-4-N-[5,8-diphenyl-6,7-bis[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]naphthalen-2-yl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 163885983
2-dibenzothiophen-1-yl-4-[4-(5,6-dihydronaphthalen-2-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 170145436
N-cyclohexa-1,5-dien-1-yl-N-[4-[4-(2,3-dimethylbutan-2-yl)phenyl]phenyl]bicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
CID 138705955
N-[4-(5,6-dihydronaphthalen-2-yl)phenyl]-N-[4-(7,8-dihydronaphthalen-2-yl)phenyl]-3,4-diphenylaniline
CID 134194347
1-N-(7,8-dihydronaphthalen-1-yl)-3-N,3-N-dinaphthalen-1-yl-1-N-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaen-4-yl)benzene-1,3-diamine
CID 163642989
N-cyclohexa-1,5-dien-1-yl-4-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]-N-phenylaniline
CID 139394363

Frequently Asked Questions

What is the IUPAC name of 9-chloro-N-cyclohexa-1,5-dien-1-yl-N-(5,6-dihydronaphthalen-2-yl)dibenzothiophen-3-amine?
The IUPAC name of 9-chloro-N-cyclohexa-1,5-dien-1-yl-N-(5,6-dihydronaphthalen-2-yl)dibenzothiophen-3-amine (CID 138529888) is 9-chloro-N-cyclohexa-1,5-dien-1-yl-N-(5,6-dihydronaphthalen-2-yl)dibenzothiophen-3-amine.
What is the SMILES notation for 9-chloro-N-cyclohexa-1,5-dien-1-yl-N-(5,6-dihydronaphthalen-2-yl)dibenzothiophen-3-amine?
The canonical SMILES for 9-chloro-N-cyclohexa-1,5-dien-1-yl-N-(5,6-dihydronaphthalen-2-yl)dibenzothiophen-3-amine is Clc1cccc2sc3cc(N(C4=CCCC=C4)c4ccc5c(c4)C=CCC5)ccc3c12.
What is the InChIKey of 9-chloro-N-cyclohexa-1,5-dien-1-yl-N-(5,6-dihydronaphthalen-2-yl)dibenzothiophen-3-amine?
The InChIKey is VECUJWVPKZIOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClNS/c29-25-11-6-12-26-28(25)24-16-15-23(18-27(24)31-26)30(21-9-2-1-3-10-21)22-14-13-19-7-4-5-8-20(19)17-22/h2,5-6,8-18H,1,3-4,7H2.
What are the key properties of 9-chloro-N-cyclohexa-1,5-dien-1-yl-N-(5,6-dihydronaphthalen-2-yl)dibenzothiophen-3-amine?
9-chloro-N-cyclohexa-1,5-dien-1-yl-N-(5,6-dihydronaphthalen-2-yl)dibenzothiophen-3-amine has a molecular weight of 440.01 g/mol, XLogP of 9.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-N-cyclohexa-1,5-dien-1-yl-N-(5,6-dihydronaphthalen-2-yl)dibenzothiophen-3-amine is sourced from PubChem (CID 138529888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).