3-[3,8-bis(3-quinolin-6-ylphenyl)phenanthren-1-yl]-8-[3-[1-(3-quinolin-8-ylphenyl)phenanthren-3-yl]phenyl]quinoline

C88H54N4 — CID 137458731

About 3-[3,8-bis(3-quinolin-6-ylphenyl)phenanthren-1-yl]-8-[3-[1-(3-quinolin-8-ylphenyl)phenanthren-3-yl]phenyl]quinoline

3-[3,8-bis(3-quinolin-6-ylphenyl)phenanthren-1-yl]-8-[3-[1-(3-quinolin-8-ylphenyl)phenanthren-3-yl]phenyl]quinoline (PubChem CID 137458731) has the molecular formula C88H54N4 and a molecular weight of 1167.43 g/mol. Its IUPAC name is 3-[3,8-bis(3-quinolin-6-ylphenyl)phenanthren-1-yl]-8-[3-[1-(3-quinolin-8-ylphenyl)phenanthren-3-yl]phenyl]quinoline.

Molecular Properties

• Compound Name: 3-[3,8-bis(3-quinolin-6-ylphenyl)phenanthren-1-yl]-8-[3-[1-(3-quinolin-8-ylphenyl)phenanthren-3-yl]phenyl]quinoline
• PubChem CID: 137458731
• Molecular Formula: C88H54N4
• Molecular Weight: 1167.43 g/mol
• Exact Mass: 1166.43
• IUPAC Name: 3-[3,8-bis(3-quinolin-6-ylphenyl)phenanthren-1-yl]-8-[3-[1-(3-quinolin-8-ylphenyl)phenanthren-3-yl]phenyl]quinoline
• SMILES: c1cc(-c2ccc3ncccc3c2)cc(-c2cc(-c3cnc4c(-c5cccc(-c6cc(-c7cccc(-c8cccc9cccnc89)c7)c7ccc8ccccc8c7c6)c5)cccc4c3)c3ccc4c(-c5cccc(-c6ccc7ncccc7c6)c5)cccc4c3c2)c1
• InChI: InChI=1S/C88H54N4/c1-2-27-73-55(13-1)32-35-79-81(66-22-6-21-65(48-66)75-29-7-14-56-24-10-42-91-87(56)75)50-70(52-83(73)79)60-18-5-20-64(45-60)76-30-8-23-69-49-72(54-92-88(69)76)82-51-71(59-17-3-15-57(43-59)61-33-38-85-67(46-61)25-11-40-89-85)53-84-77-31-9-28-74(78(77)36-37-80(82)84)63-19-4-16-58(44-63)62-34-39-86-68(47-62)26-12-41-90-86/h1-54H
• InChIKey: QCLKLGUSDHJKPA-UHFFFAOYSA-N
• XLogP: 23.50
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1167.43
LogP ≤ 5	23.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3,8-bis(3-quinolin-6-ylphenyl)phenanthren-1-yl]-8-[3-[1-(3-quinolin-8-ylphenyl)phenanthren-3-yl]phenyl]quinoline?

The IUPAC name of 3-[3,8-bis(3-quinolin-6-ylphenyl)phenanthren-1-yl]-8-[3-[1-(3-quinolin-8-ylphenyl)phenanthren-3-yl]phenyl]quinoline (CID 137458731) is 3-[3,8-bis(3-quinolin-6-ylphenyl)phenanthren-1-yl]-8-[3-[1-(3-quinolin-8-ylphenyl)phenanthren-3-yl]phenyl]quinoline.

What is the SMILES notation for 3-[3,8-bis(3-quinolin-6-ylphenyl)phenanthren-1-yl]-8-[3-[1-(3-quinolin-8-ylphenyl)phenanthren-3-yl]phenyl]quinoline?

The canonical SMILES for 3-[3,8-bis(3-quinolin-6-ylphenyl)phenanthren-1-yl]-8-[3-[1-(3-quinolin-8-ylphenyl)phenanthren-3-yl]phenyl]quinoline is c1cc(-c2ccc3ncccc3c2)cc(-c2cc(-c3cnc4c(-c5cccc(-c6cc(-c7cccc(-c8cccc9cccnc89)c7)c7ccc8ccccc8c7c6)c5)cccc4c3)c3ccc4c(-c5cccc(-c6ccc7ncccc7c6)c5)cccc4c3c2)c1.

What is the InChIKey of 3-[3,8-bis(3-quinolin-6-ylphenyl)phenanthren-1-yl]-8-[3-[1-(3-quinolin-8-ylphenyl)phenanthren-3-yl]phenyl]quinoline?

The InChIKey is QCLKLGUSDHJKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H54N4/c1-2-27-73-55(13-1)32-35-79-81(66-22-6-21-65(48-66)75-29-7-14-56-24-10-42-91-87(56)75)50-70(52-83(73)79)60-18-5-20-64(45-60)76-30-8-23-69-49-72(54-92-88(69)76)82-51-71(59-17-3-15-57(43-59)61-33-38-85-67(46-61)25-11-40-89-85)53-84-77-31-9-28-74(78(77)36-37-80(82)84)63-19-4-16-58(44-63)62-34-39-86-68(47-62)26-12-41-90-86/h1-54H.

What are the key properties of 3-[3,8-bis(3-quinolin-6-ylphenyl)phenanthren-1-yl]-8-[3-[1-(3-quinolin-8-ylphenyl)phenanthren-3-yl]phenyl]quinoline?

3-[3,8-bis(3-quinolin-6-ylphenyl)phenanthren-1-yl]-8-[3-[1-(3-quinolin-8-ylphenyl)phenanthren-3-yl]phenyl]quinoline has a molecular weight of 1167.43 g/mol, XLogP of 23.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,8-bis(3-quinolin-6-ylphenyl)phenanthren-1-yl]-8-[3-[1-(3-quinolin-8-ylphenyl)phenanthren-3-yl]phenyl]quinoline is sourced from PubChem (CID 137458731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).