21-methyl-18-(9-phenylcarbazol-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

C39H26N2 — CID 126632657

About 21-methyl-18-(9-phenylcarbazol-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-methyl-18-(9-phenylcarbazol-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 126632657) has the molecular formula C39H26N2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 21-methyl-18-(9-phenylcarbazol-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-methyl-18-(9-phenylcarbazol-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: 126632657
• Molecular Formula: C39H26N2
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.21
• IUPAC Name: 21-methyl-18-(9-phenylcarbazol-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: Cn1c2cc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)ccc2c2c3ccccc3c3ccccc3c21
• InChI: InChI=1S/C39H26N2/c1-40-36-23-25(20-22-34(36)38-32-16-7-5-13-28(32)29-14-6-8-17-33(29)39(38)40)26-19-21-31-30-15-9-10-18-35(30)41(37(31)24-26)27-11-3-2-4-12-27/h2-24H,1H3
• InChIKey: DCUDLIMVSMMADF-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-methyl-18-(9-phenylcarbazol-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-methyl-18-(9-phenylcarbazol-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 126632657) is 21-methyl-18-(9-phenylcarbazol-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-methyl-18-(9-phenylcarbazol-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-methyl-18-(9-phenylcarbazol-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 Cn1c2cc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)ccc2c2c3ccccc3c3ccccc3c21.

What is the InChIKey of 21-methyl-18-(9-phenylcarbazol-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 DCUDLIMVSMMADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N2/c1-40-36-23-25(20-22-34(36)38-32-16-7-5-13-28(32)29-14-6-8-17-33(29)39(38)40)26-19-21-31-30-15-9-10-18-35(30)41(37(31)24-26)27-11-3-2-4-12-27/h2-24H,1H3.

What are the key properties of 21-methyl-18-(9-phenylcarbazol-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-methyl-18-(9-phenylcarbazol-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 522.65 g/mol, XLogP of 10.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 21-methyl-18-(9-phenylcarbazol-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 126632657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).