12-cyclohexa-1,3-dien-1-yl-10-[5-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1-methyl-2H-1,3,5-triazin-2-yl)-3-(6-methylcyclohexen-1-yl)-1,2-dihydropyridin-6-yl]-1,4b,6b,10a,11b,12a-hexahydro-[1]benzothiolo[2,3-a]carbazole

C52H55N5S — CID 146428685

About 12-cyclohexa-1,3-dien-1-yl-10-[5-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1-methyl-2H-1,3,5-triazin-2-yl)-3-(6-methylcyclohexen-1-yl)-1,2-dihydropyridin-6-yl]-1,4b,6b,10a,11b,12a-hexahydro-[1]benzothiolo[2,3-a]carbazole

12-cyclohexa-1,3-dien-1-yl-10-[5-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1-methyl-2H-1,3,5-triazin-2-yl)-3-(6-methylcyclohexen-1-yl)-1,2-dihydropyridin-6-yl]-1,4b,6b,10a,11b,12a-hexahydro-[1]benzothiolo[2,3-a]carbazole (PubChem CID 146428685) has the molecular formula C52H55N5S and a molecular weight of 782.11 g/mol. Its IUPAC name is 12-cyclohexa-1,3-dien-1-yl-10-[5-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1-methyl-2H-1,3,5-triazin-2-yl)-3-(6-methylcyclohexen-1-yl)-1,2-dihydropyridin-6-yl]-1,4b,6b,10a,11b,12a-hexahydro-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-cyclohexa-1,3-dien-1-yl-10-[5-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1-methyl-2H-1,3,5-triazin-2-yl)-3-(6-methylcyclohexen-1-yl)-1,2-dihydropyridin-6-yl]-1,4b,6b,10a,11b,12a-hexahydro-[1]benzothiolo[2,3-a]carbazole
• PubChem CID: 146428685
• Molecular Formula: C52H55N5S
• Molecular Weight: 782.11 g/mol
• Exact Mass: 781.42
• IUPAC Name: 12-cyclohexa-1,3-dien-1-yl-10-[5-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1-methyl-2H-1,3,5-triazin-2-yl)-3-(6-methylcyclohexen-1-yl)-1,2-dihydropyridin-6-yl]-1,4b,6b,10a,11b,12a-hexahydro-[1]benzothiolo[2,3-a]carbazole
• SMILES: CC1CCCC=C1C1=CC(C2N=C(C3=CC=CCC3)N=C(C3C=CC=CC3)N2C)=C(C2=CC=CC3C4=C(SC23)C2C(C=C4)C3=CC=CCC3N2C2=CC=CCC2)NC1
• InChI: InChI=1S/C52H55N5S/c1-33-17-12-13-24-38(33)36-31-44(52-55-50(34-18-6-3-7-19-34)54-51(56(52)2)35-20-8-4-9-21-35)46(53-32-36)43-27-16-26-41-42-30-29-40-39-25-14-15-28-45(39)57(37-22-10-5-11-23-37)47(40)49(42)58-48(41)43/h3-6,8-10,14-16,18,20,22,24-27,29-31,33,35,40-41,45,47-48,52-53H,7,11-13,17,19,21,23,28,32H2,1-2H3
• InChIKey: WNNBDMXENAACCL-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 43.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.11
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 12-cyclohexa-1,3-dien-1-yl-10-[5-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1-methyl-2H-1,3,5-triazin-2-yl)-3-(6-methylcyclohexen-1-yl)-1,2-dihydropyridin-6-yl]-1,4b,6b,10a,11b,12a-hexahydro-[1]benzothiolo[2,3-a]carbazole (CID 146428685) is 12-cyclohexa-1,3-dien-1-yl-10-[5-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1-methyl-2H-1,3,5-triazin-2-yl)-3-(6-methylcyclohexen-1-yl)-1,2-dihydropyridin-6-yl]-1,4b,6b,10a,11b,12a-hexahydro-[1]benzothiolo[2,3-a]carbazole.

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

The canonical SMILES for 12-cyclohexa-1,3-dien-1-yl-10-[5-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1-methyl-2H-1,3,5-triazin-2-yl)-3-(6-methylcyclohexen-1-yl)-1,2-dihydropyridin-6-yl]-1,4b,6b,10a,11b,12a-hexahydro-[1]benzothiolo[2,3-a]carbazole is CC1CCCC=C1C1=CC(C2N=C(C3=CC=CCC3)N=C(C3C=CC=CC3)N2C)=C(C2=CC=CC3C4=C(SC23)C2C(C=C4)C3=CC=CCC3N2C2=CC=CCC2)NC1.

What is the InChIKey of 12-cyclohexa-1,3-dien-1-yl-10-[5-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1-methyl-2H-1,3,5-triazin-2-yl)-3-(6-methylcyclohexen-1-yl)-1,2-dihydropyridin-6-yl]-1,4b,6b,10a,11b,12a-hexahydro-[1]benzothiolo[2,3-a]carbazole?

The InChIKey is WNNBDMXENAACCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H55N5S/c1-33-17-12-13-24-38(33)36-31-44(52-55-50(34-18-6-3-7-19-34)54-51(56(52)2)35-20-8-4-9-21-35)46(53-32-36)43-27-16-26-41-42-30-29-40-39-25-14-15-28-45(39)57(37-22-10-5-11-23-37)47(40)49(42)58-48(41)43/h3-6,8-10,14-16,18,20,22,24-27,29-31,33,35,40-41,45,47-48,52-53H,7,11-13,17,19,21,23,28,32H2,1-2H3.

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

12-cyclohexa-1,3-dien-1-yl-10-[5-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1-methyl-2H-1,3,5-triazin-2-yl)-3-(6-methylcyclohexen-1-yl)-1,2-dihydropyridin-6-yl]-1,4b,6b,10a,11b,12a-hexahydro-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 782.11 g/mol, XLogP of 10.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-cyclohexa-1,3-dien-1-yl-10-[5-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1-methyl-2H-1,3,5-triazin-2-yl)-3-(6-methylcyclohexen-1-yl)-1,2-dihydropyridin-6-yl]-1,4b,6b,10a,11b,12a-hexahydro-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 146428685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).