11-cyclohexa-1,3-dien-1-yl-4-[4-cyclohexa-1,3-dien-1-yl-2-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-12a-methyl-4,4a,8,9,12,12b-hexahydro-3H-[1]benzothiolo[3,2-b]carbazole

C52H52N4S — CID 155299583

About 11-cyclohexa-1,3-dien-1-yl-4-[4-cyclohexa-1,3-dien-1-yl-2-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-12a-methyl-4,4a,8,9,12,12b-hexahydro-3H-[1]benzothiolo[3,2-b]carbazole

11-cyclohexa-1,3-dien-1-yl-4-[4-cyclohexa-1,3-dien-1-yl-2-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-12a-methyl-4,4a,8,9,12,12b-hexahydro-3H-[1]benzothiolo[3,2-b]carbazole (PubChem CID 155299583) has the molecular formula C52H52N4S and a molecular weight of 765.08 g/mol. Its IUPAC name is 11-cyclohexa-1,3-dien-1-yl-4-[4-cyclohexa-1,3-dien-1-yl-2-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-12a-methyl-4,4a,8,9,12,12b-hexahydro-3H-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

• Compound Name: 11-cyclohexa-1,3-dien-1-yl-4-[4-cyclohexa-1,3-dien-1-yl-2-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-12a-methyl-4,4a,8,9,12,12b-hexahydro-3H-[1]benzothiolo[3,2-b]carbazole
• PubChem CID: 155299583
• Molecular Formula: C52H52N4S
• Molecular Weight: 765.08 g/mol
• Exact Mass: 764.39
• IUPAC Name: 11-cyclohexa-1,3-dien-1-yl-4-[4-cyclohexa-1,3-dien-1-yl-2-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-12a-methyl-4,4a,8,9,12,12b-hexahydro-3H-[1]benzothiolo[3,2-b]carbazole
• SMILES: CC12Cc3c(c4c(n3C3=CC=CCC3)=CCCC=4)C=C1SC1C(c3ccc(C4=CC=CCC4)cc3C3=NC(C4=CCCC=C4)N=C(C4=CC=CCC4)N3)CC=CC12
• InChI: InChI=1S/C52H52N4S/c1-52-33-46-42(40-25-14-15-28-45(40)56(46)38-23-12-5-13-24-38)32-47(52)57-48-41(26-16-27-44(48)52)39-30-29-37(34-17-6-2-7-18-34)31-43(39)51-54-49(35-19-8-3-9-20-35)53-50(55-51)36-21-10-4-11-22-36/h2-3,5-6,8,10,12,16-17,19,21-23,25,27-32,41,44,48,50H,4,7,9,11,13-15,18,20,24,26,33H2,1H3,(H,53,54,55)
• InChIKey: HITHKWIGRRMXAU-UHFFFAOYSA-N
• XLogP: 10.77
• TPSA: 41.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.08
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-cyclohexa-1,3-dien-1-yl-4-[4-cyclohexa-1,3-dien-1-yl-2-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-12a-methyl-4,4a,8,9,12,12b-hexahydro-3H-[1]benzothiolo[3,2-b]carbazole?

The IUPAC name of 11-cyclohexa-1,3-dien-1-yl-4-[4-cyclohexa-1,3-dien-1-yl-2-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-12a-methyl-4,4a,8,9,12,12b-hexahydro-3H-[1]benzothiolo[3,2-b]carbazole (CID 155299583) is 11-cyclohexa-1,3-dien-1-yl-4-[4-cyclohexa-1,3-dien-1-yl-2-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-12a-methyl-4,4a,8,9,12,12b-hexahydro-3H-[1]benzothiolo[3,2-b]carbazole.

What is the SMILES notation for 11-cyclohexa-1,3-dien-1-yl-4-[4-cyclohexa-1,3-dien-1-yl-2-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-12a-methyl-4,4a,8,9,12,12b-hexahydro-3H-[1]benzothiolo[3,2-b]carbazole?

The canonical SMILES for 11-cyclohexa-1,3-dien-1-yl-4-[4-cyclohexa-1,3-dien-1-yl-2-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-12a-methyl-4,4a,8,9,12,12b-hexahydro-3H-[1]benzothiolo[3,2-b]carbazole is CC12Cc3c(c4c(n3C3=CC=CCC3)=CCCC=4)C=C1SC1C(c3ccc(C4=CC=CCC4)cc3C3=NC(C4=CCCC=C4)N=C(C4=CC=CCC4)N3)CC=CC12.

What is the InChIKey of 11-cyclohexa-1,3-dien-1-yl-4-[4-cyclohexa-1,3-dien-1-yl-2-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-12a-methyl-4,4a,8,9,12,12b-hexahydro-3H-[1]benzothiolo[3,2-b]carbazole?

The InChIKey is HITHKWIGRRMXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52N4S/c1-52-33-46-42(40-25-14-15-28-45(40)56(46)38-23-12-5-13-24-38)32-47(52)57-48-41(26-16-27-44(48)52)39-30-29-37(34-17-6-2-7-18-34)31-43(39)51-54-49(35-19-8-3-9-20-35)53-50(55-51)36-21-10-4-11-22-36/h2-3,5-6,8,10,12,16-17,19,21-23,25,27-32,41,44,48,50H,4,7,9,11,13-15,18,20,24,26,33H2,1H3,(H,53,54,55).

What are the key properties of 11-cyclohexa-1,3-dien-1-yl-4-[4-cyclohexa-1,3-dien-1-yl-2-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-12a-methyl-4,4a,8,9,12,12b-hexahydro-3H-[1]benzothiolo[3,2-b]carbazole?

11-cyclohexa-1,3-dien-1-yl-4-[4-cyclohexa-1,3-dien-1-yl-2-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-12a-methyl-4,4a,8,9,12,12b-hexahydro-3H-[1]benzothiolo[3,2-b]carbazole has a molecular weight of 765.08 g/mol, XLogP of 10.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-cyclohexa-1,3-dien-1-yl-4-[4-cyclohexa-1,3-dien-1-yl-2-(6-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-12a-methyl-4,4a,8,9,12,12b-hexahydro-3H-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 155299583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).