5-(4-cyclohexa-1,2,3,5-tetraen-1-ylphenyl)-3,4,10,11-tetrahydro-[1]benzothiolo[3,2-c]carbazole

C30H21NS — CID 134390926

IUPAC5-(4-cyclohexa-1,2,3,5-tetraen-1-ylphenyl)-3,4,10,11-tetrahydro-[1]benzothiolo[3,2-c]carbazole
SMILESC1=C=C(c2ccc(-n3c4c(c5c6sc7c(c6ccc53)C=CCC7)C=CCC4)cc2)C=CC=1
InChIInChI=1S/C30H21NS/c1-2-8-20(9-3-1)21-14-16-22(17-15-21)31-26-12-6-4-11-25(26)29-27(31)19-18-24-23-10-5-7-13-28(23)32-30(24)29/h1-2,4-5,8,10-11,14-19H,6-7,12-13H2
InChIKeyKVBGLNFSTNBALC-UHFFFAOYSA-N
MW427.57 g/mol
LogP8.03
Rot. Bonds2

About 5-(4-cyclohexa-1,2,3,5-tetraen-1-ylphenyl)-3,4,10,11-tetrahydro-[1]benzothiolo[3,2-c]carbazole

5-(4-cyclohexa-1,2,3,5-tetraen-1-ylphenyl)-3,4,10,11-tetrahydro-[1]benzothiolo[3,2-c]carbazole (PubChem CID 134390926) has the molecular formula C30H21NS and a molecular weight of 427.57 g/mol. Its IUPAC name is 5-(4-cyclohexa-1,2,3,5-tetraen-1-ylphenyl)-3,4,10,11-tetrahydro-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-(4-cyclohexa-1,2,3,5-tetraen-1-ylphenyl)-3,4,10,11-tetrahydro-[1]benzothiolo[3,2-c]carbazole
PubChem CID134390926
Molecular FormulaC30H21NS
Molecular Weight427.57 g/mol
Exact Mass427.14
IUPAC Name5-(4-cyclohexa-1,2,3,5-tetraen-1-ylphenyl)-3,4,10,11-tetrahydro-[1]benzothiolo[3,2-c]carbazole
SMILESC1=C=C(c2ccc(-n3c4c(c5c6sc7c(c6ccc53)C=CCC7)C=CCC4)cc2)C=CC=1
InChIInChI=1S/C30H21NS/c1-2-8-20(9-3-1)21-14-16-22(17-15-21)31-26-12-6-4-11-25(26)29-27(31)19-18-24-23-10-5-7-13-28(23)32-30(24)29/h1-2,4-5,8,10-11,14-19H,6-7,12-13H2
InChIKeyKVBGLNFSTNBALC-UHFFFAOYSA-N
XLogP8.03
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-phenylphenyl)-10,11-dihydro-[1]benzothiolo[3,2-c]carbazole
CID 144884862
5-phenyl-10,11-dihydro-[1]benzothiolo[3,2-c]carbazole
CID 123696000
3-[4-(10,11-dihydro-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-N,N-diphenylaniline
CID 163478286
9-[4-(5-phenylthiophen-2-yl)phenyl]-1,2-dihydrocarbazole
CID 71011281
5-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,4-dihydro-[1]benzothiolo[3,2-c]carbazole
CID 170135931
7-(6,7-dihydrodibenzothiophen-2-yl)-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 163755377
9-(4-carbazol-9-ylphenyl)-14-(3,5-diphenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene
CID 130184110
9-phenyl-2-(9-phenyl-7,8-dihydrocarbazol-2-yl)carbazole
CID 144650170
9-[4-(10-phenylanthracen-9-yl)phenyl]-1,2-dihydrocarbazole
CID 143437997
2-(4-carbazol-9-ylphenyl)-4,7-bis[4-(6,7-dihydrodibenzothiophen-2-yl)phenyl]-1,3-benzothiazole
CID 144624129
1-[3-(1,2-dihydrocarbazol-9-yl)carbazol-9-yl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine
CID 147700149
9-dibenzothiophen-2-yl-20-(6,7-dihydrodibenzothiophen-2-yl)-7,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 135219955

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclohexa-1,2,3,5-tetraen-1-ylphenyl)-3,4,10,11-tetrahydro-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-(4-cyclohexa-1,2,3,5-tetraen-1-ylphenyl)-3,4,10,11-tetrahydro-[1]benzothiolo[3,2-c]carbazole (CID 134390926) is 5-(4-cyclohexa-1,2,3,5-tetraen-1-ylphenyl)-3,4,10,11-tetrahydro-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-(4-cyclohexa-1,2,3,5-tetraen-1-ylphenyl)-3,4,10,11-tetrahydro-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-(4-cyclohexa-1,2,3,5-tetraen-1-ylphenyl)-3,4,10,11-tetrahydro-[1]benzothiolo[3,2-c]carbazole is C1=C=C(c2ccc(-n3c4c(c5c6sc7c(c6ccc53)C=CCC7)C=CCC4)cc2)C=CC=1.
What is the InChIKey of 5-(4-cyclohexa-1,2,3,5-tetraen-1-ylphenyl)-3,4,10,11-tetrahydro-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is KVBGLNFSTNBALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21NS/c1-2-8-20(9-3-1)21-14-16-22(17-15-21)31-26-12-6-4-11-25(26)29-27(31)19-18-24-23-10-5-7-13-28(23)32-30(24)29/h1-2,4-5,8,10-11,14-19H,6-7,12-13H2.
What are the key properties of 5-(4-cyclohexa-1,2,3,5-tetraen-1-ylphenyl)-3,4,10,11-tetrahydro-[1]benzothiolo[3,2-c]carbazole?
5-(4-cyclohexa-1,2,3,5-tetraen-1-ylphenyl)-3,4,10,11-tetrahydro-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 427.57 g/mol, XLogP of 8.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclohexa-1,2,3,5-tetraen-1-ylphenyl)-3,4,10,11-tetrahydro-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 134390926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).