4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole

C₅₁H₃₆N₄S — CID 139556427

About 4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole

4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole (PubChem CID 139556427) has the molecular formula C₅₁H₃₆N₄S and a molecular weight of 736.94 g/mol. Its IUPAC name is 4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole.

Molecular Properties

• Compound Name: 4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole
• PubChem CID: 139556427
• Molecular Formula: C₅₁H₃₆N₄S
• Molecular Weight: 736.94 g/mol
• Exact Mass: 736.27
• IUPAC Name: 4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole
• SMILES: C1=CC(C2=NC(c3cccc(-c4cccc5c4c4ccccc4n5-c4ccc5sc6ccccc6c5c4)c3)N=C(c3ccccc3-c3ccccc3)N2)=CCC1
• InChI: InChI=1S/C51H36N4S/c1-3-15-33(16-4-1)38-21-7-8-23-41(38)51-53-49(34-17-5-2-6-18-34)52-50(54-51)36-20-13-19-35(31-36)39-25-14-27-45-48(39)42-24-9-11-26-44(42)55(45)37-29-30-47-43(32-37)40-22-10-12-28-46(40)56-47/h1,3-5,7-32,50H,2,6H2,(H,52,53,54)
• InChIKey: YZFVOOFMIJFHDG-UHFFFAOYSA-N
• XLogP: 13.21
• TPSA: 41.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.94
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole?

The IUPAC name of 4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole (CID 139556427) is 4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole.

What is the SMILES notation for 4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole?

The canonical SMILES for 4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole is C1=CC(C2=NC(c3cccc(-c4cccc5c4c4ccccc4n5-c4ccc5sc6ccccc6c5c4)c3)N=C(c3ccccc3-c3ccccc3)N2)=CCC1.

What is the InChIKey of 4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole?

The InChIKey is YZFVOOFMIJFHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N4S/c1-3-15-33(16-4-1)38-21-7-8-23-41(38)51-53-49(34-17-5-2-6-18-34)52-50(54-51)36-20-13-19-35(31-36)39-25-14-27-45-48(39)42-24-9-11-26-44(42)55(45)37-29-30-47-43(32-37)40-22-10-12-28-46(40)56-47/h1,3-5,7-32,50H,2,6H2,(H,52,53,54).

What are the key properties of 4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole?

4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole has a molecular weight of 736.94 g/mol, XLogP of 13.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole is sourced from PubChem (CID 139556427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139556427 — identifiers, structure, computed properties (public domain)

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