5-cyclohexa-1,3-dien-1-yl-10-[4-[3-cyclohexa-2,4-dien-1-yl-4-(cyclohexen-1-yl)-1,5-dimethylcyclohex-3-en-1-yl]-6-(2-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-3-methyl-1,2,3,5a,6,7,7b,8,9,11a,12b,12c-dodecahydro-[1]benzothiolo[3,2-c]carbazole

C66H84N4S — CID 167149388

About 5-cyclohexa-1,3-dien-1-yl-10-[4-[3-cyclohexa-2,4-dien-1-yl-4-(cyclohexen-1-yl)-1,5-dimethylcyclohex-3-en-1-yl]-6-(2-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-3-methyl-1,2,3,5a,6,7,7b,8,9,11a,12b,12c-dodecahydro-[1]benzothiolo[3,2-c]carbazole

5-cyclohexa-1,3-dien-1-yl-10-[4-[3-cyclohexa-2,4-dien-1-yl-4-(cyclohexen-1-yl)-1,5-dimethylcyclohex-3-en-1-yl]-6-(2-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-3-methyl-1,2,3,5a,6,7,7b,8,9,11a,12b,12c-dodecahydro-[1]benzothiolo[3,2-c]carbazole (PubChem CID 167149388) has the molecular formula C66H84N4S and a molecular weight of 965.49 g/mol. Its IUPAC name is 5-cyclohexa-1,3-dien-1-yl-10-[4-[3-cyclohexa-2,4-dien-1-yl-4-(cyclohexen-1-yl)-1,5-dimethylcyclohex-3-en-1-yl]-6-(2-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-3-methyl-1,2,3,5a,6,7,7b,8,9,11a,12b,12c-dodecahydro-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-cyclohexa-1,3-dien-1-yl-10-[4-[3-cyclohexa-2,4-dien-1-yl-4-(cyclohexen-1-yl)-1,5-dimethylcyclohex-3-en-1-yl]-6-(2-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-3-methyl-1,2,3,5a,6,7,7b,8,9,11a,12b,12c-dodecahydro-[1]benzothiolo[3,2-c]carbazole
• PubChem CID: 167149388
• Molecular Formula: C66H84N4S
• Molecular Weight: 965.49 g/mol
• Exact Mass: 964.64
• IUPAC Name: 5-cyclohexa-1,3-dien-1-yl-10-[4-[3-cyclohexa-2,4-dien-1-yl-4-(cyclohexen-1-yl)-1,5-dimethylcyclohex-3-en-1-yl]-6-(2-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-3-methyl-1,2,3,5a,6,7,7b,8,9,11a,12b,12c-dodecahydro-[1]benzothiolo[3,2-c]carbazole
• SMILES: CC1C=C2C(CC1)C1C3=C(CCC1N2C1=CC=CCC1)C1CCC(C2C=CC(C4(C)CC(C5C=CC=CC5)=C(C5=CCCCC5)C(C)C4)=CC2C2=NC(C4CC=CCC4)NC(C4C=CCCC4)N2)=CC1S3
• InChI: InChI=1S/C66H84N4S/c1-42-29-32-54-58(37-42)70(50-27-17-8-18-28-50)57-36-35-53-52-33-30-48(38-59(52)71-62(53)61(54)57)51-34-31-49(66(3)40-43(2)60(45-21-11-5-12-22-45)56(41-66)44-19-9-4-10-20-44)39-55(51)65-68-63(46-23-13-6-14-24-46)67-64(69-65)47-25-15-7-16-26-47/h4,6,8-10,13,15,17,19,21,25,27,31,34,37-39,42-44,46-47,51-52,54-55,57,59,61,63-64,67H,5,7,11-12,14,16,18,20,22-24,26,28-30,32-33,35-36,40-41H2,1-3H3,(H,68,69)
• InChIKey: HIJSEQNXGZQTOW-UHFFFAOYSA-N
• XLogP: 16.00
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.49
LogP ≤ 5	16.00
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 5-cyclohexa-1,3-dien-1-yl-10-[4-[3-cyclohexa-2,4-dien-1-yl-4-(cyclohexen-1-yl)-1,5-dimethylcyclohex-3-en-1-yl]-6-(2-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-3-methyl-1,2,3,5a,6,7,7b,8,9,11a,12b,12c-dodecahydro-[1]benzothiolo[3,2-c]carbazole?

The IUPAC name of 5-cyclohexa-1,3-dien-1-yl-10-[4-[3-cyclohexa-2,4-dien-1-yl-4-(cyclohexen-1-yl)-1,5-dimethylcyclohex-3-en-1-yl]-6-(2-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-3-methyl-1,2,3,5a,6,7,7b,8,9,11a,12b,12c-dodecahydro-[1]benzothiolo[3,2-c]carbazole (CID 167149388) is 5-cyclohexa-1,3-dien-1-yl-10-[4-[3-cyclohexa-2,4-dien-1-yl-4-(cyclohexen-1-yl)-1,5-dimethylcyclohex-3-en-1-yl]-6-(2-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-3-methyl-1,2,3,5a,6,7,7b,8,9,11a,12b,12c-dodecahydro-[1]benzothiolo[3,2-c]carbazole.

What is the SMILES notation for 5-cyclohexa-1,3-dien-1-yl-10-[4-[3-cyclohexa-2,4-dien-1-yl-4-(cyclohexen-1-yl)-1,5-dimethylcyclohex-3-en-1-yl]-6-(2-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-3-methyl-1,2,3,5a,6,7,7b,8,9,11a,12b,12c-dodecahydro-[1]benzothiolo[3,2-c]carbazole?

The canonical SMILES for 5-cyclohexa-1,3-dien-1-yl-10-[4-[3-cyclohexa-2,4-dien-1-yl-4-(cyclohexen-1-yl)-1,5-dimethylcyclohex-3-en-1-yl]-6-(2-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-3-methyl-1,2,3,5a,6,7,7b,8,9,11a,12b,12c-dodecahydro-[1]benzothiolo[3,2-c]carbazole is CC1C=C2C(CC1)C1C3=C(CCC1N2C1=CC=CCC1)C1CCC(C2C=CC(C4(C)CC(C5C=CC=CC5)=C(C5=CCCCC5)C(C)C4)=CC2C2=NC(C4CC=CCC4)NC(C4C=CCCC4)N2)=CC1S3.

What is the InChIKey of 5-cyclohexa-1,3-dien-1-yl-10-[4-[3-cyclohexa-2,4-dien-1-yl-4-(cyclohexen-1-yl)-1,5-dimethylcyclohex-3-en-1-yl]-6-(2-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-3-methyl-1,2,3,5a,6,7,7b,8,9,11a,12b,12c-dodecahydro-[1]benzothiolo[3,2-c]carbazole?

The InChIKey is HIJSEQNXGZQTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H84N4S/c1-42-29-32-54-58(37-42)70(50-27-17-8-18-28-50)57-36-35-53-52-33-30-48(38-59(52)71-62(53)61(54)57)51-34-31-49(66(3)40-43(2)60(45-21-11-5-12-22-45)56(41-66)44-19-9-4-10-20-44)39-55(51)65-68-63(46-23-13-6-14-24-46)67-64(69-65)47-25-15-7-16-26-47/h4,6,8-10,13,15,17,19,21,25,27,31,34,37-39,42-44,46-47,51-52,54-55,57,59,61,63-64,67H,5,7,11-12,14,16,18,20,22-24,26,28-30,32-33,35-36,40-41H2,1-3H3,(H,68,69).

What are the key properties of 5-cyclohexa-1,3-dien-1-yl-10-[4-[3-cyclohexa-2,4-dien-1-yl-4-(cyclohexen-1-yl)-1,5-dimethylcyclohex-3-en-1-yl]-6-(2-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-3-methyl-1,2,3,5a,6,7,7b,8,9,11a,12b,12c-dodecahydro-[1]benzothiolo[3,2-c]carbazole?

5-cyclohexa-1,3-dien-1-yl-10-[4-[3-cyclohexa-2,4-dien-1-yl-4-(cyclohexen-1-yl)-1,5-dimethylcyclohex-3-en-1-yl]-6-(2-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-3-methyl-1,2,3,5a,6,7,7b,8,9,11a,12b,12c-dodecahydro-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 965.49 g/mol, XLogP of 16.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclohexa-1,3-dien-1-yl-10-[4-[3-cyclohexa-2,4-dien-1-yl-4-(cyclohexen-1-yl)-1,5-dimethylcyclohex-3-en-1-yl]-6-(2-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)cyclohexa-2,4-dien-1-yl]-3-methyl-1,2,3,5a,6,7,7b,8,9,11a,12b,12c-dodecahydro-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 167149388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).