21-naphthalen-2-yl-18-(1-phenylpropan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

C39H29N — CID 144920321

About 21-naphthalen-2-yl-18-(1-phenylpropan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

21-naphthalen-2-yl-18-(1-phenylpropan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 144920321) has the molecular formula C39H29N and a molecular weight of 511.67 g/mol. Its IUPAC name is 21-naphthalen-2-yl-18-(1-phenylpropan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

• Compound Name: 21-naphthalen-2-yl-18-(1-phenylpropan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
• PubChem CID: 144920321
• Molecular Formula: C39H29N
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.23
• IUPAC Name: 21-naphthalen-2-yl-18-(1-phenylpropan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
• SMILES: CC(Cc1ccccc1)c1ccc2c3c4ccccc4c4ccccc4c3n(-c3ccc4ccccc4c3)c2c1
• InChI: InChI=1S/C39H29N/c1-26(23-27-11-3-2-4-12-27)29-20-22-36-37(25-29)40(31-21-19-28-13-5-6-14-30(28)24-31)39-35-18-10-8-16-33(35)32-15-7-9-17-34(32)38(36)39/h2-22,24-26H,23H2,1H3
• InChIKey: HPZNSUPKBDLOLM-UHFFFAOYSA-N
• XLogP: 10.59
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-naphthalen-2-yl-18-(1-phenylpropan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The IUPAC name of 21-naphthalen-2-yl-18-(1-phenylpropan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (CID 144920321) is 21-naphthalen-2-yl-18-(1-phenylpropan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

What is the SMILES notation for 21-naphthalen-2-yl-18-(1-phenylpropan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The canonical SMILES for 21-naphthalen-2-yl-18-(1-phenylpropan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is CC(Cc1ccccc1)c1ccc2c3c4ccccc4c4ccccc4c3n(-c3ccc4ccccc4c3)c2c1.

What is the InChIKey of 21-naphthalen-2-yl-18-(1-phenylpropan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The InChIKey is HPZNSUPKBDLOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N/c1-26(23-27-11-3-2-4-12-27)29-20-22-36-37(25-29)40(31-21-19-28-13-5-6-14-30(28)24-31)39-35-18-10-8-16-33(35)32-15-7-9-17-34(32)38(36)39/h2-22,24-26H,23H2,1H3.

What are the key properties of 21-naphthalen-2-yl-18-(1-phenylpropan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

21-naphthalen-2-yl-18-(1-phenylpropan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 511.67 g/mol, XLogP of 10.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 21-naphthalen-2-yl-18-(1-phenylpropan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 144920321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).