4-[4-[3-[4-(3,3a-dihydrofluoranthen-3-yl)phenyl]-5-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]quinoline

C58H40N4 — CID 144989801

About 4-[4-[3-[4-(3,3a-dihydrofluoranthen-3-yl)phenyl]-5-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]quinoline

4-[4-[3-[4-(3,3a-dihydrofluoranthen-3-yl)phenyl]-5-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]quinoline (PubChem CID 144989801) has the molecular formula C58H40N4 and a molecular weight of 792.99 g/mol. Its IUPAC name is 4-[4-[3-[4-(3,3a-dihydrofluoranthen-3-yl)phenyl]-5-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]quinoline.

Molecular Properties

• Compound Name: 4-[4-[3-[4-(3,3a-dihydrofluoranthen-3-yl)phenyl]-5-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]quinoline
• PubChem CID: 144989801
• Molecular Formula: C58H40N4
• Molecular Weight: 792.99 g/mol
• Exact Mass: 792.33
• IUPAC Name: 4-[4-[3-[4-(3,3a-dihydrofluoranthen-3-yl)phenyl]-5-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]quinoline
• SMILES: C1=CC2C3=C(C=CC2c2ccc(-c4cc(-c5ccc(-c6ccnc7ccccc67)cc5)cc(-c5nc(C6=CCCC=C6)nc(-c6ccccc6)n5)c4)cc2)c2ccccc2C3=C1
• InChI: InChI=1S/C58H40N4/c1-3-12-41(13-4-1)56-60-57(42-14-5-2-6-15-42)62-58(61-56)45-35-43(34-44(36-45)38-24-28-40(29-25-38)47-32-33-59-54-21-10-9-18-50(47)54)37-22-26-39(27-23-37)46-30-31-53-49-17-8-7-16-48(49)52-20-11-19-51(46)55(52)53/h1,3-5,7-36,46,51H,2,6H2
• InChIKey: BZFSGNIDZNNJMT-UHFFFAOYSA-N
• XLogP: 14.18
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.99
LogP ≤ 5	14.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[4-[3-[4-(3,3a-dihydrofluoranthen-3-yl)phenyl]-5-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]quinoline (CID 144989801) is 4-[4-[3-[4-(3,3a-dihydrofluoranthen-3-yl)phenyl]-5-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]quinoline.

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

The canonical SMILES for 4-[4-[3-[4-(3,3a-dihydrofluoranthen-3-yl)phenyl]-5-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]quinoline is C1=CC2C3=C(C=CC2c2ccc(-c4cc(-c5ccc(-c6ccnc7ccccc67)cc5)cc(-c5nc(C6=CCCC=C6)nc(-c6ccccc6)n5)c4)cc2)c2ccccc2C3=C1.

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

The InChIKey is BZFSGNIDZNNJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N4/c1-3-12-41(13-4-1)56-60-57(42-14-5-2-6-15-42)62-58(61-56)45-35-43(34-44(36-45)38-24-28-40(29-25-38)47-32-33-59-54-21-10-9-18-50(47)54)37-22-26-39(27-23-37)46-30-31-53-49-17-8-7-16-48(49)52-20-11-19-51(46)55(52)53/h1,3-5,7-36,46,51H,2,6H2.

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

4-[4-[3-[4-(3,3a-dihydrofluoranthen-3-yl)phenyl]-5-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]quinoline has a molecular weight of 792.99 g/mol, XLogP of 14.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[4-(3,3a-dihydrofluoranthen-3-yl)phenyl]-5-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]quinoline is sourced from PubChem (CID 144989801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).