7-cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-1-ium-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole

C56H68N5S+ — CID 163445924

About 7-cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-1-ium-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole

7-cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-1-ium-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole (PubChem CID 163445924) has the molecular formula C56H68N5S+ and a molecular weight of 843.26 g/mol. Its IUPAC name is 7-cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-1-ium-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

• Compound Name: 7-cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-1-ium-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole
• PubChem CID: 163445924
• Molecular Formula: C56H68N5S+
• Molecular Weight: 843.26 g/mol
• Exact Mass: 842.52
• IUPAC Name: 7-cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-1-ium-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole
• SMILES: C1=CCCC(N2C3=C(C=C4C5=CCCC(C6=C(C7=NC(C8CC=CCC8)N=C(C8C=CCCC8)N7)CC(C7C=CCC(C8=CCCCC8)C7)C[NH2+]6)=C5SC4C3)C3C=CCCC32)=C1
• InChI: InChI=1S/C56H67N5S/c1-5-17-36(18-6-1)39-23-15-24-40(31-39)41-32-48(56-59-54(37-19-7-2-8-20-37)58-55(60-56)38-21-9-3-10-22-38)52(57-35-41)45-29-16-28-44-47-33-46-43-27-13-14-30-49(43)61(42-25-11-4-12-26-42)50(46)34-51(47)62-53(44)45/h2,4,7,9,11,13,15,17,21,24-25,27-28,33,37-41,43,49,51,54,57H,1,3,5-6,8,10,12,14,16,18-20,22-23,26,29-32,34-35H2,(H,58,59,60)/p+1
• InChIKey: BCMQQWKPENZELH-UHFFFAOYSA-O
• XLogP: 11.90
• TPSA: 56.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.26
LogP ≤ 5	11.90
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 7-cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-1-ium-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole?

The IUPAC name of 7-cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-1-ium-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole (CID 163445924) is 7-cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-1-ium-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole.

What is the SMILES notation for 7-cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-1-ium-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole?

The canonical SMILES for 7-cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-1-ium-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole is C1=CCCC(N2C3=C(C=C4C5=CCCC(C6=C(C7=NC(C8CC=CCC8)N=C(C8C=CCCC8)N7)CC(C7C=CCC(C8=CCCCC8)C7)C[NH2+]6)=C5SC4C3)C3C=CCCC32)=C1.

What is the InChIKey of 7-cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-1-ium-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole?

The InChIKey is BCMQQWKPENZELH-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H67N5S/c1-5-17-36(18-6-1)39-23-15-24-40(31-39)41-32-48(56-59-54(37-19-7-2-8-20-37)58-55(60-56)38-21-9-3-10-22-38)52(57-35-41)45-29-16-28-44-47-33-46-43-27-13-14-30-49(43)61(42-25-11-4-12-26-42)50(46)34-51(47)62-53(44)45/h2,4,7,9,11,13,15,17,21,24-25,27-28,33,37-41,43,49,51,54,57H,1,3,5-6,8,10,12,14,16,18-20,22-23,26,29-32,34-35H2,(H,58,59,60)/p+1.

What are the key properties of 7-cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-1-ium-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole?

7-cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-1-ium-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole has a molecular weight of 843.26 g/mol, XLogP of 11.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclohexa-1,3-dien-1-yl-4-[3-[5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-5-(6-cyclohex-2-en-1-yl-4-cyclohex-3-en-1-yl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2,3,4-tetrahydropyridin-1-ium-6-yl]-2,3,5a,6,7a,8,9,11a-octahydro-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 163445924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).