7-cyclohexyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-7a,8,9,10,11,11a-hexahydro-[1]benzothiolo[2,3-b]carbazole

C39H36N4S — CID 123588532

IUPAC7-cyclohexyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-7a,8,9,10,11,11a-hexahydro-[1]benzothiolo[2,3-b]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5cc6c(cc5c4c3)C3CCCCC3N6C3CCCCC3)n2)cc1
InChIInChI=1S/C39H36N4S/c1-4-12-25(13-5-1)37-40-38(26-14-6-2-7-15-26)42-39(41-37)27-20-21-35-31(22-27)32-23-30-29-18-10-11-19-33(29)43(28-16-8-3-9-17-28)34(30)24-36(32)44-35/h1-2,4-7,12-15,20-24,28-29,33H,3,8-11,16-19H2
InChIKeyHJNQKJBPYOPBRV-UHFFFAOYSA-N
MW592.81 g/mol
LogP10.42
Rot. Bonds4

About 7-cyclohexyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-7a,8,9,10,11,11a-hexahydro-[1]benzothiolo[2,3-b]carbazole

7-cyclohexyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-7a,8,9,10,11,11a-hexahydro-[1]benzothiolo[2,3-b]carbazole (PubChem CID 123588532) has the molecular formula C39H36N4S and a molecular weight of 592.81 g/mol. Its IUPAC name is 7-cyclohexyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-7a,8,9,10,11,11a-hexahydro-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

Compound Name7-cyclohexyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-7a,8,9,10,11,11a-hexahydro-[1]benzothiolo[2,3-b]carbazole
PubChem CID123588532
Molecular FormulaC39H36N4S
Molecular Weight592.81 g/mol
Exact Mass592.27
IUPAC Name7-cyclohexyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-7a,8,9,10,11,11a-hexahydro-[1]benzothiolo[2,3-b]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5cc6c(cc5c4c3)C3CCCCC3N6C3CCCCC3)n2)cc1
InChIInChI=1S/C39H36N4S/c1-4-12-25(13-5-1)37-40-38(26-14-6-2-7-15-26)42-39(41-37)27-20-21-35-31(22-27)32-23-30-29-18-10-11-19-33(29)43(28-16-8-3-9-17-28)34(30)24-36(32)44-35/h1-2,4-7,12-15,20-24,28-29,33H,3,8-11,16-19H2
InChIKeyHJNQKJBPYOPBRV-UHFFFAOYSA-N
XLogP10.42
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.81
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-cyclohexyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-7a,8,9,10,11,11a-hexahydro-[1]benzothiolo[2,3-b]carbazole with MolForge

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Related Compounds

2-dibenzothiophen-2-yl-4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 155050112
2,4-diphenyl-6-[8-[4-(4-phenylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 166952615
2-(7-dibenzothiophen-2-yldibenzothiophen-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 155377206
2-dibenzothiophen-2-yl-4-phenyl-6-(7-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 171597129
2,4-diphenyl-6-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-1,3,5-triazine
CID 155049982
2,4-bis(3-dibenzothiophen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 163871396
9-[7-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzothiophen-3-yl]carbazole
CID 169011175
2,4-diphenyl-6-[8-[4-(4-triphenylen-2-ylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 149451405
9-[7-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]dibenzothiophen-4-yl]carbazole
CID 169010577
8-phenyl-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 164811888
10-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-b]carbazole
CID 171730090
9-[17-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]carbazole
CID 146664265

Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-7a,8,9,10,11,11a-hexahydro-[1]benzothiolo[2,3-b]carbazole?
The IUPAC name of 7-cyclohexyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-7a,8,9,10,11,11a-hexahydro-[1]benzothiolo[2,3-b]carbazole (CID 123588532) is 7-cyclohexyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-7a,8,9,10,11,11a-hexahydro-[1]benzothiolo[2,3-b]carbazole.
What is the SMILES notation for 7-cyclohexyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-7a,8,9,10,11,11a-hexahydro-[1]benzothiolo[2,3-b]carbazole?
The canonical SMILES for 7-cyclohexyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-7a,8,9,10,11,11a-hexahydro-[1]benzothiolo[2,3-b]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5cc6c(cc5c4c3)C3CCCCC3N6C3CCCCC3)n2)cc1.
What is the InChIKey of 7-cyclohexyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-7a,8,9,10,11,11a-hexahydro-[1]benzothiolo[2,3-b]carbazole?
The InChIKey is HJNQKJBPYOPBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N4S/c1-4-12-25(13-5-1)37-40-38(26-14-6-2-7-15-26)42-39(41-37)27-20-21-35-31(22-27)32-23-30-29-18-10-11-19-33(29)43(28-16-8-3-9-17-28)34(30)24-36(32)44-35/h1-2,4-7,12-15,20-24,28-29,33H,3,8-11,16-19H2.
What are the key properties of 7-cyclohexyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-7a,8,9,10,11,11a-hexahydro-[1]benzothiolo[2,3-b]carbazole?
7-cyclohexyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-7a,8,9,10,11,11a-hexahydro-[1]benzothiolo[2,3-b]carbazole has a molecular weight of 592.81 g/mol, XLogP of 10.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-7a,8,9,10,11,11a-hexahydro-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 123588532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).