11-cyclohexa-1,3-dien-1-yl-4-[4-[4-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-2-[2,5-di(cyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-2,3-dihydro-1H-pyrrol-5-yl]-3,4,6a,6b,7,11a,12,12a-octahydro-[1]benzothiolo[3,2-b]carbazole

C61H69N5S — CID 163589668

About 11-cyclohexa-1,3-dien-1-yl-4-[4-[4-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-2-[2,5-di(cyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-2,3-dihydro-1H-pyrrol-5-yl]-3,4,6a,6b,7,11a,12,12a-octahydro-[1]benzothiolo[3,2-b]carbazole

11-cyclohexa-1,3-dien-1-yl-4-[4-[4-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-2-[2,5-di(cyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-2,3-dihydro-1H-pyrrol-5-yl]-3,4,6a,6b,7,11a,12,12a-octahydro-[1]benzothiolo[3,2-b]carbazole (PubChem CID 163589668) has the molecular formula C61H69N5S and a molecular weight of 904.32 g/mol. Its IUPAC name is 11-cyclohexa-1,3-dien-1-yl-4-[4-[4-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-2-[2,5-di(cyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-2,3-dihydro-1H-pyrrol-5-yl]-3,4,6a,6b,7,11a,12,12a-octahydro-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

• Compound Name: 11-cyclohexa-1,3-dien-1-yl-4-[4-[4-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-2-[2,5-di(cyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-2,3-dihydro-1H-pyrrol-5-yl]-3,4,6a,6b,7,11a,12,12a-octahydro-[1]benzothiolo[3,2-b]carbazole
• PubChem CID: 163589668
• Molecular Formula: C61H69N5S
• Molecular Weight: 904.32 g/mol
• Exact Mass: 903.53
• IUPAC Name: 11-cyclohexa-1,3-dien-1-yl-4-[4-[4-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-2-[2,5-di(cyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-2,3-dihydro-1H-pyrrol-5-yl]-3,4,6a,6b,7,11a,12,12a-octahydro-[1]benzothiolo[3,2-b]carbazole
• SMILES: C1=CCCC(C2N=C(C3=C(C4CC=CC5=C4SC4=CC6C7CC=CC=C7N(C7=CC=CCC7)C6CC45)NC(C4CC(C5C=CC=CC5)C=CC4C4C=CC=CC4)C3)NC(C3=CCCCC3)N2)=C1
• InChI: InChI=1S/C61H69N5S/c1-6-19-39(20-7-1)43-33-34-45(40-21-8-2-9-22-40)49(35-43)53-36-52(61-64-59(41-23-10-3-11-24-41)63-60(65-61)42-25-12-4-13-26-42)57(62-53)48-31-18-30-47-51-37-55-50(38-56(51)67-58(47)48)46-29-16-17-32-54(46)66(55)44-27-14-5-15-28-44/h1-3,5-10,14,16-19,21,23,25,27,30,32-34,38-40,43,45-46,48-51,53,55,59-60,62-63H,4,11-13,15,20,22,24,26,28-29,31,35-37H2,(H,64,65)
• InChIKey: GOLVHPZYAWEVLH-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 51.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.32
LogP ≤ 5	13.17
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 11-cyclohexa-1,3-dien-1-yl-4-[4-[4-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-2-[2,5-di(cyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-2,3-dihydro-1H-pyrrol-5-yl]-3,4,6a,6b,7,11a,12,12a-octahydro-[1]benzothiolo[3,2-b]carbazole?

The IUPAC name of 11-cyclohexa-1,3-dien-1-yl-4-[4-[4-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-2-[2,5-di(cyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-2,3-dihydro-1H-pyrrol-5-yl]-3,4,6a,6b,7,11a,12,12a-octahydro-[1]benzothiolo[3,2-b]carbazole (CID 163589668) is 11-cyclohexa-1,3-dien-1-yl-4-[4-[4-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-2-[2,5-di(cyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-2,3-dihydro-1H-pyrrol-5-yl]-3,4,6a,6b,7,11a,12,12a-octahydro-[1]benzothiolo[3,2-b]carbazole.

What is the SMILES notation for 11-cyclohexa-1,3-dien-1-yl-4-[4-[4-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-2-[2,5-di(cyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-2,3-dihydro-1H-pyrrol-5-yl]-3,4,6a,6b,7,11a,12,12a-octahydro-[1]benzothiolo[3,2-b]carbazole?

The canonical SMILES for 11-cyclohexa-1,3-dien-1-yl-4-[4-[4-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-2-[2,5-di(cyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-2,3-dihydro-1H-pyrrol-5-yl]-3,4,6a,6b,7,11a,12,12a-octahydro-[1]benzothiolo[3,2-b]carbazole is C1=CCCC(C2N=C(C3=C(C4CC=CC5=C4SC4=CC6C7CC=CC=C7N(C7=CC=CCC7)C6CC45)NC(C4CC(C5C=CC=CC5)C=CC4C4C=CC=CC4)C3)NC(C3=CCCCC3)N2)=C1.

What is the InChIKey of 11-cyclohexa-1,3-dien-1-yl-4-[4-[4-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-2-[2,5-di(cyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-2,3-dihydro-1H-pyrrol-5-yl]-3,4,6a,6b,7,11a,12,12a-octahydro-[1]benzothiolo[3,2-b]carbazole?

The InChIKey is GOLVHPZYAWEVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H69N5S/c1-6-19-39(20-7-1)43-33-34-45(40-21-8-2-9-22-40)49(35-43)53-36-52(61-64-59(41-23-10-3-11-24-41)63-60(65-61)42-25-12-4-13-26-42)57(62-53)48-31-18-30-47-51-37-55-50(38-56(51)67-58(47)48)46-29-16-17-32-54(46)66(55)44-27-14-5-15-28-44/h1-3,5-10,14,16-19,21,23,25,27,30,32-34,38-40,43,45-46,48-51,53,55,59-60,62-63H,4,11-13,15,20,22,24,26,28-29,31,35-37H2,(H,64,65).

What are the key properties of 11-cyclohexa-1,3-dien-1-yl-4-[4-[4-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-2-[2,5-di(cyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-2,3-dihydro-1H-pyrrol-5-yl]-3,4,6a,6b,7,11a,12,12a-octahydro-[1]benzothiolo[3,2-b]carbazole?

11-cyclohexa-1,3-dien-1-yl-4-[4-[4-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-2-[2,5-di(cyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-2,3-dihydro-1H-pyrrol-5-yl]-3,4,6a,6b,7,11a,12,12a-octahydro-[1]benzothiolo[3,2-b]carbazole has a molecular weight of 904.32 g/mol, XLogP of 13.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-cyclohexa-1,3-dien-1-yl-4-[4-[4-cyclohexa-1,3-dien-1-yl-2-(cyclohexen-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]-2-[2,5-di(cyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-2,3-dihydro-1H-pyrrol-5-yl]-3,4,6a,6b,7,11a,12,12a-octahydro-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 163589668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).