11-isocyano-5-[4-(4-phenylquinolin-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

C41H24N4 — CID 58038034

About 11-isocyano-5-[4-(4-phenylquinolin-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

11-isocyano-5-[4-(4-phenylquinolin-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (PubChem CID 58038034) has the molecular formula C41H24N4 and a molecular weight of 572.67 g/mol. Its IUPAC name is 11-isocyano-5-[4-(4-phenylquinolin-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.

Molecular Properties

• Compound Name: 11-isocyano-5-[4-(4-phenylquinolin-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
• PubChem CID: 58038034
• Molecular Formula: C41H24N4
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.20
• IUPAC Name: 11-isocyano-5-[4-(4-phenylquinolin-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
• SMILES: [C-]#[N+]c1ccc2c3cc(-c4ccc(-c5cc(-c6ccccc6)c6ccccc6n5)cc4)ccc3c3nc4ccccc4n3c2c1
• InChI: InChI=1S/C41H24N4/c1-42-30-20-22-32-35-23-29(19-21-33(35)41-44-37-13-7-8-14-39(37)45(41)40(32)24-30)26-15-17-28(18-16-26)38-25-34(27-9-3-2-4-10-27)31-11-5-6-12-36(31)43-38/h2-25H
• InChIKey: AAYTWVMVFVTNDD-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 34.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-isocyano-5-[4-(4-phenylquinolin-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?

The IUPAC name of 11-isocyano-5-[4-(4-phenylquinolin-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (CID 58038034) is 11-isocyano-5-[4-(4-phenylquinolin-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.

What is the SMILES notation for 11-isocyano-5-[4-(4-phenylquinolin-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?

The canonical SMILES for 11-isocyano-5-[4-(4-phenylquinolin-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is [C-]#[N+]c1ccc2c3cc(-c4ccc(-c5cc(-c6ccccc6)c6ccccc6n5)cc4)ccc3c3nc4ccccc4n3c2c1.

What is the InChIKey of 11-isocyano-5-[4-(4-phenylquinolin-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?

The InChIKey is AAYTWVMVFVTNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N4/c1-42-30-20-22-32-35-23-29(19-21-33(35)41-44-37-13-7-8-14-39(37)45(41)40(32)24-30)26-15-17-28(18-16-26)38-25-34(27-9-3-2-4-10-27)31-11-5-6-12-36(31)43-38/h2-25H.

What are the key properties of 11-isocyano-5-[4-(4-phenylquinolin-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?

11-isocyano-5-[4-(4-phenylquinolin-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene has a molecular weight of 572.67 g/mol, XLogP of 10.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-isocyano-5-[4-(4-phenylquinolin-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 58038034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).