9-[3-(2-isocyanophenyl)-5-(4-phenylquinolin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C49H33N3 — CID 140922336

About 9-[3-(2-isocyanophenyl)-5-(4-phenylquinolin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

9-[3-(2-isocyanophenyl)-5-(4-phenylquinolin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 140922336) has the molecular formula C49H33N3 and a molecular weight of 663.82 g/mol. Its IUPAC name is 9-[3-(2-isocyanophenyl)-5-(4-phenylquinolin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 9-[3-(2-isocyanophenyl)-5-(4-phenylquinolin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 140922336
• Molecular Formula: C49H33N3
• Molecular Weight: 663.82 g/mol
• Exact Mass: 663.27
• IUPAC Name: 9-[3-(2-isocyanophenyl)-5-(4-phenylquinolin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: [C-]#[N+]c1ccccc1-c1cc(-c2cc(-c3ccccc3)c3ccccc3n2)cc(-n2c3ccccc3c3c4c(ccc32)C(C)(C)c2ccccc2-4)c1
• InChI: InChI=1S/C49H33N3/c1-49(2)40-21-11-7-19-37(40)47-41(49)25-26-46-48(47)38-20-10-14-24-45(38)52(46)34-28-32(35-17-8-12-22-42(35)50-3)27-33(29-34)44-30-39(31-15-5-4-6-16-31)36-18-9-13-23-43(36)51-44/h4-30H,1-2H3
• InChIKey: ODJCJNMPHJQGKX-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 22.18 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.82
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3-(2-isocyanophenyl)-5-(4-phenylquinolin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 9-[3-(2-isocyanophenyl)-5-(4-phenylquinolin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 140922336) is 9-[3-(2-isocyanophenyl)-5-(4-phenylquinolin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 9-[3-(2-isocyanophenyl)-5-(4-phenylquinolin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 9-[3-(2-isocyanophenyl)-5-(4-phenylquinolin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is [C-]#[N+]c1ccccc1-c1cc(-c2cc(-c3ccccc3)c3ccccc3n2)cc(-n2c3ccccc3c3c4c(ccc32)C(C)(C)c2ccccc2-4)c1.

What is the InChIKey of 9-[3-(2-isocyanophenyl)-5-(4-phenylquinolin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is ODJCJNMPHJQGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N3/c1-49(2)40-21-11-7-19-37(40)47-41(49)25-26-46-48(47)38-20-10-14-24-45(38)52(46)34-28-32(35-17-8-12-22-42(35)50-3)27-33(29-34)44-30-39(31-15-5-4-6-16-31)36-18-9-13-23-43(36)51-44/h4-30H,1-2H3.

What are the key properties of 9-[3-(2-isocyanophenyl)-5-(4-phenylquinolin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

9-[3-(2-isocyanophenyl)-5-(4-phenylquinolin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 663.82 g/mol, XLogP of 13.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(2-isocyanophenyl)-5-(4-phenylquinolin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 140922336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).