6-[4-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]-1,11c-dihydro-[1]benzothiolo[2,3-c]quinoline

C42H32N4S — CID 170110969

About 6-[4-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]-1,11c-dihydro-[1]benzothiolo[2,3-c]quinoline

6-[4-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]-1,11c-dihydro-[1]benzothiolo[2,3-c]quinoline (PubChem CID 170110969) has the molecular formula C42H32N4S and a molecular weight of 624.81 g/mol. Its IUPAC name is 6-[4-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]-1,11c-dihydro-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

• Compound Name: 6-[4-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]-1,11c-dihydro-[1]benzothiolo[2,3-c]quinoline
• PubChem CID: 170110969
• Molecular Formula: C42H32N4S
• Molecular Weight: 624.81 g/mol
• Exact Mass: 624.23
• IUPAC Name: 6-[4-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]-1,11c-dihydro-[1]benzothiolo[2,3-c]quinoline
• SMILES: C1=CCC(c2nc(C3=CC=C(c4ccc(C5=NC6=CC=CCC6c6c5sc5ccccc65)cc4)CC3)nc(-c3ccccc3)n2)C=C1
• InChI: InChI=1S/C42H32N4S/c1-3-11-30(12-4-1)40-44-41(31-13-5-2-6-14-31)46-42(45-40)32-25-21-28(22-26-32)27-19-23-29(24-20-27)38-39-37(33-15-7-9-17-35(33)43-38)34-16-8-10-18-36(34)47-39/h1-13,16-21,23-25,31,33H,14-15,22,26H2
• InChIKey: UBIVYZKSISTNSY-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 51.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.81
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]-1,11c-dihydro-[1]benzothiolo[2,3-c]quinoline?

The IUPAC name of 6-[4-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]-1,11c-dihydro-[1]benzothiolo[2,3-c]quinoline (CID 170110969) is 6-[4-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]-1,11c-dihydro-[1]benzothiolo[2,3-c]quinoline.

What is the SMILES notation for 6-[4-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]-1,11c-dihydro-[1]benzothiolo[2,3-c]quinoline?

The canonical SMILES for 6-[4-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]-1,11c-dihydro-[1]benzothiolo[2,3-c]quinoline is C1=CCC(c2nc(C3=CC=C(c4ccc(C5=NC6=CC=CCC6c6c5sc5ccccc65)cc4)CC3)nc(-c3ccccc3)n2)C=C1.

What is the InChIKey of 6-[4-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]-1,11c-dihydro-[1]benzothiolo[2,3-c]quinoline?

The InChIKey is UBIVYZKSISTNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N4S/c1-3-11-30(12-4-1)40-44-41(31-13-5-2-6-14-31)46-42(45-40)32-25-21-28(22-26-32)27-19-23-29(24-20-27)38-39-37(33-15-7-9-17-35(33)43-38)34-16-8-10-18-36(34)47-39/h1-13,16-21,23-25,31,33H,14-15,22,26H2.

What are the key properties of 6-[4-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]-1,11c-dihydro-[1]benzothiolo[2,3-c]quinoline?

6-[4-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]-1,11c-dihydro-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 624.81 g/mol, XLogP of 10.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]phenyl]-1,11c-dihydro-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 170110969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).