9-[4-[4-(3-methylphenyl)phenyl]phenyl]-6-[3-(10-phenylanthracen-9-yl)-5-(trifluoromethyl)phenyl]pyrido[2,3-b]indole

C57H37F3N2 — CID 130450011

About 9-[4-[4-(3-methylphenyl)phenyl]phenyl]-6-[3-(10-phenylanthracen-9-yl)-5-(trifluoromethyl)phenyl]pyrido[2,3-b]indole

9-[4-[4-(3-methylphenyl)phenyl]phenyl]-6-[3-(10-phenylanthracen-9-yl)-5-(trifluoromethyl)phenyl]pyrido[2,3-b]indole (PubChem CID 130450011) has the molecular formula C57H37F3N2 and a molecular weight of 806.93 g/mol. Its IUPAC name is 9-[4-[4-(3-methylphenyl)phenyl]phenyl]-6-[3-(10-phenylanthracen-9-yl)-5-(trifluoromethyl)phenyl]pyrido[2,3-b]indole.

Molecular Properties

• Compound Name: 9-[4-[4-(3-methylphenyl)phenyl]phenyl]-6-[3-(10-phenylanthracen-9-yl)-5-(trifluoromethyl)phenyl]pyrido[2,3-b]indole
• PubChem CID: 130450011
• Molecular Formula: C57H37F3N2
• Molecular Weight: 806.93 g/mol
• Exact Mass: 806.29
• IUPAC Name: 9-[4-[4-(3-methylphenyl)phenyl]phenyl]-6-[3-(10-phenylanthracen-9-yl)-5-(trifluoromethyl)phenyl]pyrido[2,3-b]indole
• SMILES: Cc1cccc(-c2ccc(-c3ccc(-n4c5ccc(-c6cc(-c7c8ccccc8c(-c8ccccc8)c8ccccc78)cc(C(F)(F)F)c6)cc5c5cccnc54)cc3)cc2)c1
• InChI: InChI=1S/C57H37F3N2/c1-36-11-9-14-41(31-36)39-22-20-37(21-23-39)38-24-27-46(28-25-38)62-53-29-26-42(35-52(53)51-19-10-30-61-56(51)62)43-32-44(34-45(33-43)57(58,59)60)55-49-17-7-5-15-47(49)54(40-12-3-2-4-13-40)48-16-6-8-18-50(48)55/h2-35H,1H3
• InChIKey: DUVXDSSGFYOYTN-UHFFFAOYSA-N
• XLogP: 16.15
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.93
LogP ≤ 5	16.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(3-methylphenyl)phenyl]phenyl]-6-[3-(10-phenylanthracen-9-yl)-5-(trifluoromethyl)phenyl]pyrido[2,3-b]indole?

The IUPAC name of 9-[4-[4-(3-methylphenyl)phenyl]phenyl]-6-[3-(10-phenylanthracen-9-yl)-5-(trifluoromethyl)phenyl]pyrido[2,3-b]indole (CID 130450011) is 9-[4-[4-(3-methylphenyl)phenyl]phenyl]-6-[3-(10-phenylanthracen-9-yl)-5-(trifluoromethyl)phenyl]pyrido[2,3-b]indole.

What is the SMILES notation for 9-[4-[4-(3-methylphenyl)phenyl]phenyl]-6-[3-(10-phenylanthracen-9-yl)-5-(trifluoromethyl)phenyl]pyrido[2,3-b]indole?

The canonical SMILES for 9-[4-[4-(3-methylphenyl)phenyl]phenyl]-6-[3-(10-phenylanthracen-9-yl)-5-(trifluoromethyl)phenyl]pyrido[2,3-b]indole is Cc1cccc(-c2ccc(-c3ccc(-n4c5ccc(-c6cc(-c7c8ccccc8c(-c8ccccc8)c8ccccc78)cc(C(F)(F)F)c6)cc5c5cccnc54)cc3)cc2)c1.

What is the InChIKey of 9-[4-[4-(3-methylphenyl)phenyl]phenyl]-6-[3-(10-phenylanthracen-9-yl)-5-(trifluoromethyl)phenyl]pyrido[2,3-b]indole?

The InChIKey is DUVXDSSGFYOYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37F3N2/c1-36-11-9-14-41(31-36)39-22-20-37(21-23-39)38-24-27-46(28-25-38)62-53-29-26-42(35-52(53)51-19-10-30-61-56(51)62)43-32-44(34-45(33-43)57(58,59)60)55-49-17-7-5-15-47(49)54(40-12-3-2-4-13-40)48-16-6-8-18-50(48)55/h2-35H,1H3.

What are the key properties of 9-[4-[4-(3-methylphenyl)phenyl]phenyl]-6-[3-(10-phenylanthracen-9-yl)-5-(trifluoromethyl)phenyl]pyrido[2,3-b]indole?

9-[4-[4-(3-methylphenyl)phenyl]phenyl]-6-[3-(10-phenylanthracen-9-yl)-5-(trifluoromethyl)phenyl]pyrido[2,3-b]indole has a molecular weight of 806.93 g/mol, XLogP of 16.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-(3-methylphenyl)phenyl]phenyl]-6-[3-(10-phenylanthracen-9-yl)-5-(trifluoromethyl)phenyl]pyrido[2,3-b]indole is sourced from PubChem (CID 130450011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).