12-[2-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl)phenyl]-3,4,5,6-tetrahydro-[1]benzothiolo[2,3-a]carbazole

C54H48N7S+ — CID 147768230

About 12-[2-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl)phenyl]-3,4,5,6-tetrahydro-[1]benzothiolo[2,3-a]carbazole

12-[2-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl)phenyl]-3,4,5,6-tetrahydro-[1]benzothiolo[2,3-a]carbazole (PubChem CID 147768230) has the molecular formula C54H48N7S+ and a molecular weight of 827.09 g/mol. Its IUPAC name is 12-[2-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl)phenyl]-3,4,5,6-tetrahydro-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[2-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl)phenyl]-3,4,5,6-tetrahydro-[1]benzothiolo[2,3-a]carbazole
• PubChem CID: 147768230
• Molecular Formula: C54H48N7S+
• Molecular Weight: 827.09 g/mol
• Exact Mass: 826.37
• IUPAC Name: 12-[2-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl)phenyl]-3,4,5,6-tetrahydro-[1]benzothiolo[2,3-a]carbazole
• SMILES: C1=CCCC(C2=NC(c3ccccc3)N=C(c3cc(C4N=C(C5=CCCC=C5)NC(c5ccccc5)[NH2+]4)ccc3-n3c4c(c5c3-c3sc6ccccc6c3CC5)CCC=C4)N2)=C1
• InChI: InChI=1S/C54H47N7S/c1-5-17-34(18-6-1)49-55-50(35-19-7-2-8-20-35)58-53(57-49)38-29-32-45(43(33-38)54-59-51(36-21-9-3-10-22-36)56-52(60-54)37-23-11-4-12-24-37)61-44-27-15-13-25-39(44)41-30-31-42-40-26-14-16-28-46(40)62-48(42)47(41)61/h1,3-7,9-11,14-23,26-29,32-33,49,51,53,57H,2,8,12-13,24-25,30-31H2,(H,55,58)(H,56,59,60)/p+1
• InChIKey: HFKOMNGVGOFQIF-UHFFFAOYSA-O
• XLogP: 10.68
• TPSA: 82.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.09
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 12-[2-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl)phenyl]-3,4,5,6-tetrahydro-[1]benzothiolo[2,3-a]carbazole?

The IUPAC name of 12-[2-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl)phenyl]-3,4,5,6-tetrahydro-[1]benzothiolo[2,3-a]carbazole (CID 147768230) is 12-[2-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl)phenyl]-3,4,5,6-tetrahydro-[1]benzothiolo[2,3-a]carbazole.

What is the SMILES notation for 12-[2-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl)phenyl]-3,4,5,6-tetrahydro-[1]benzothiolo[2,3-a]carbazole?

The canonical SMILES for 12-[2-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl)phenyl]-3,4,5,6-tetrahydro-[1]benzothiolo[2,3-a]carbazole is C1=CCCC(C2=NC(c3ccccc3)N=C(c3cc(C4N=C(C5=CCCC=C5)NC(c5ccccc5)[NH2+]4)ccc3-n3c4c(c5c3-c3sc6ccccc6c3CC5)CCC=C4)N2)=C1.

What is the InChIKey of 12-[2-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl)phenyl]-3,4,5,6-tetrahydro-[1]benzothiolo[2,3-a]carbazole?

The InChIKey is HFKOMNGVGOFQIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H47N7S/c1-5-17-34(18-6-1)49-55-50(35-19-7-2-8-20-35)58-53(57-49)38-29-32-45(43(33-38)54-59-51(36-21-9-3-10-22-36)56-52(60-54)37-23-11-4-12-24-37)61-44-27-15-13-25-39(44)41-30-31-42-40-26-14-16-28-46(40)62-48(42)47(41)61/h1,3-7,9-11,14-23,26-29,32-33,49,51,53,57H,2,8,12-13,24-25,30-31H2,(H,55,58)(H,56,59,60)/p+1.

What are the key properties of 12-[2-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl)phenyl]-3,4,5,6-tetrahydro-[1]benzothiolo[2,3-a]carbazole?

12-[2-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl)phenyl]-3,4,5,6-tetrahydro-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 827.09 g/mol, XLogP of 10.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-3-ium-4-yl)phenyl]-3,4,5,6-tetrahydro-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 147768230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).