12-cyclohexa-2,4-dien-1-yl-8-[2-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-(2-cyclohex-2-en-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-5-yl]-2,3,6a,6b,10a,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole

C62H67N5S — CID 163811566

About 12-cyclohexa-2,4-dien-1-yl-8-[2-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-(2-cyclohex-2-en-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-5-yl]-2,3,6a,6b,10a,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole

12-cyclohexa-2,4-dien-1-yl-8-[2-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-(2-cyclohex-2-en-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-5-yl]-2,3,6a,6b,10a,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole (PubChem CID 163811566) has the molecular formula C62H67N5S and a molecular weight of 914.32 g/mol. Its IUPAC name is 12-cyclohexa-2,4-dien-1-yl-8-[2-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-(2-cyclohex-2-en-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-5-yl]-2,3,6a,6b,10a,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-cyclohexa-2,4-dien-1-yl-8-[2-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-(2-cyclohex-2-en-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-5-yl]-2,3,6a,6b,10a,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole
• PubChem CID: 163811566
• Molecular Formula: C62H67N5S
• Molecular Weight: 914.32 g/mol
• Exact Mass: 913.51
• IUPAC Name: 12-cyclohexa-2,4-dien-1-yl-8-[2-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-(2-cyclohex-2-en-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-5-yl]-2,3,6a,6b,10a,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole
• SMILES: C1=CCCC(C2=CC(C3=CCCC=C3)=CC(C3C=CC(C4=CC5C(C=C4)SC4c6c(c7c(n6C6C=CC=CC6)=CCCC=7)C=CC45)=C(C4N=C(C5CC=CCC5)NC(C5C=CCCC5)N4)N3)C2)=C1
• InChI: InChI=1S/C62H67N5S/c1-6-18-40(19-7-1)45-36-46(41-20-8-2-9-21-41)38-47(37-45)54-34-33-49(57(63-54)62-65-60(42-22-10-3-11-23-42)64-61(66-62)43-24-12-4-13-25-43)44-30-35-56-53(39-44)52-32-31-51-50-28-16-17-29-55(50)67(58(51)59(52)68-56)48-26-14-5-15-27-48/h1,3,5-6,8,10,12,14-15,18,20-21,24,26,28-36,38-39,42-43,47-48,52-54,56,59,61-63,66H,2,4,7,9,11,13,16-17,19,22-23,25,27,37H2,(H,64,65)
• InChIKey: NNSKJHIFBHVFRE-UHFFFAOYSA-N
• XLogP: 11.98
• TPSA: 53.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.32
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-cyclohexa-2,4-dien-1-yl-8-[2-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-(2-cyclohex-2-en-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-5-yl]-2,3,6a,6b,10a,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole?

The IUPAC name of 12-cyclohexa-2,4-dien-1-yl-8-[2-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-(2-cyclohex-2-en-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-5-yl]-2,3,6a,6b,10a,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole (CID 163811566) is 12-cyclohexa-2,4-dien-1-yl-8-[2-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-(2-cyclohex-2-en-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-5-yl]-2,3,6a,6b,10a,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole.

What is the SMILES notation for 12-cyclohexa-2,4-dien-1-yl-8-[2-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-(2-cyclohex-2-en-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-5-yl]-2,3,6a,6b,10a,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole?

The canonical SMILES for 12-cyclohexa-2,4-dien-1-yl-8-[2-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-(2-cyclohex-2-en-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-5-yl]-2,3,6a,6b,10a,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole is C1=CCCC(C2=CC(C3=CCCC=C3)=CC(C3C=CC(C4=CC5C(C=C4)SC4c6c(c7c(n6C6C=CC=CC6)=CCCC=7)C=CC45)=C(C4N=C(C5CC=CCC5)NC(C5C=CCCC5)N4)N3)C2)=C1.

What is the InChIKey of 12-cyclohexa-2,4-dien-1-yl-8-[2-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-(2-cyclohex-2-en-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-5-yl]-2,3,6a,6b,10a,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole?

The InChIKey is NNSKJHIFBHVFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H67N5S/c1-6-18-40(19-7-1)45-36-46(41-20-8-2-9-21-41)38-47(37-45)54-34-33-49(57(63-54)62-65-60(42-22-10-3-11-23-42)64-61(66-62)43-24-12-4-13-25-43)44-30-35-56-53(39-44)52-32-31-51-50-28-16-17-29-55(50)67(58(51)59(52)68-56)48-26-14-5-15-27-48/h1,3,5-6,8,10,12,14-15,18,20-21,24,26,28-36,38-39,42-43,47-48,52-54,56,59,61-63,66H,2,4,7,9,11,13,16-17,19,22-23,25,27,37H2,(H,64,65).

What are the key properties of 12-cyclohexa-2,4-dien-1-yl-8-[2-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-(2-cyclohex-2-en-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-5-yl]-2,3,6a,6b,10a,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole?

12-cyclohexa-2,4-dien-1-yl-8-[2-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-(2-cyclohex-2-en-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-5-yl]-2,3,6a,6b,10a,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 914.32 g/mol, XLogP of 11.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-cyclohexa-2,4-dien-1-yl-8-[2-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-(2-cyclohex-2-en-1-yl-6-cyclohex-3-en-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)-1,2-dihydropyridin-5-yl]-2,3,6a,6b,10a,11a-hexahydro-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 163811566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).