12-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexyl]-3,4,6,6a,6b,10a,11a,11b-octahydro-[1]benzothiolo[2,3-a]carbazole

C39H48N4S — CID 145097491

About 12-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexyl]-3,4,6,6a,6b,10a,11a,11b-octahydro-[1]benzothiolo[2,3-a]carbazole

12-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexyl]-3,4,6,6a,6b,10a,11a,11b-octahydro-[1]benzothiolo[2,3-a]carbazole (PubChem CID 145097491) has the molecular formula C39H48N4S and a molecular weight of 604.91 g/mol. Its IUPAC name is 12-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexyl]-3,4,6,6a,6b,10a,11a,11b-octahydro-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexyl]-3,4,6,6a,6b,10a,11a,11b-octahydro-[1]benzothiolo[2,3-a]carbazole
• PubChem CID: 145097491
• Molecular Formula: C39H48N4S
• Molecular Weight: 604.91 g/mol
• Exact Mass: 604.36
• IUPAC Name: 12-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexyl]-3,4,6,6a,6b,10a,11a,11b-octahydro-[1]benzothiolo[2,3-a]carbazole
• SMILES: C1=CC2SC3C(CC=C4C5=C(C=CCC5)N(C5CCC(C6N=C(C7=CCCC=C7)NC(C7C=CCCC7)N6)CC5)C43)C2C=C1
• InChI: InChI=1S/C39H48N4S/c1-3-11-25(12-4-1)37-40-38(26-13-5-2-6-14-26)42-39(41-37)27-19-21-28(22-20-27)43-33-17-9-7-15-29(33)31-23-24-32-30-16-8-10-18-34(30)44-36(32)35(31)43/h3,5,8-13,16-18,23,26-28,30,32,34-36,38-39,42H,1-2,4,6-7,14-15,19-22,24H2,(H,40,41)
• InChIKey: ZOFRPKZHDJQQMU-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.91
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	2
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 12-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexyl]-3,4,6,6a,6b,10a,11a,11b-octahydro-[1]benzothiolo[2,3-a]carbazole?

The IUPAC name of 12-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexyl]-3,4,6,6a,6b,10a,11a,11b-octahydro-[1]benzothiolo[2,3-a]carbazole (CID 145097491) is 12-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexyl]-3,4,6,6a,6b,10a,11a,11b-octahydro-[1]benzothiolo[2,3-a]carbazole.

What is the SMILES notation for 12-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexyl]-3,4,6,6a,6b,10a,11a,11b-octahydro-[1]benzothiolo[2,3-a]carbazole?

The canonical SMILES for 12-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexyl]-3,4,6,6a,6b,10a,11a,11b-octahydro-[1]benzothiolo[2,3-a]carbazole is C1=CC2SC3C(CC=C4C5=C(C=CCC5)N(C5CCC(C6N=C(C7=CCCC=C7)NC(C7C=CCCC7)N6)CC5)C43)C2C=C1.

What is the InChIKey of 12-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexyl]-3,4,6,6a,6b,10a,11a,11b-octahydro-[1]benzothiolo[2,3-a]carbazole?

The InChIKey is ZOFRPKZHDJQQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N4S/c1-3-11-25(12-4-1)37-40-38(26-13-5-2-6-14-26)42-39(41-37)27-19-21-28(22-20-27)43-33-17-9-7-15-29(33)31-23-24-32-30-16-8-10-18-34(30)44-36(32)35(31)43/h3,5,8-13,16-18,23,26-28,30,32,34-36,38-39,42H,1-2,4,6-7,14-15,19-22,24H2,(H,40,41).

What are the key properties of 12-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexyl]-3,4,6,6a,6b,10a,11a,11b-octahydro-[1]benzothiolo[2,3-a]carbazole?

12-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexyl]-3,4,6,6a,6b,10a,11a,11b-octahydro-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 604.91 g/mol, XLogP of 7.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(6-cyclohexa-1,5-dien-1-yl-2-cyclohex-2-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexyl]-3,4,6,6a,6b,10a,11a,11b-octahydro-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 145097491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).