4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-6-phenyl-2-triphenylen-2-yl-2,3-dihydro-1,3-azaphosphinine

C49H35N2P — CID 145299217

About 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-6-phenyl-2-triphenylen-2-yl-2,3-dihydro-1,3-azaphosphinine

4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-6-phenyl-2-triphenylen-2-yl-2,3-dihydro-1,3-azaphosphinine (PubChem CID 145299217) has the molecular formula C49H35N2P and a molecular weight of 682.81 g/mol. Its IUPAC name is 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-6-phenyl-2-triphenylen-2-yl-2,3-dihydro-1,3-azaphosphinine.

Molecular Properties

• Compound Name: 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-6-phenyl-2-triphenylen-2-yl-2,3-dihydro-1,3-azaphosphinine
• PubChem CID: 145299217
• Molecular Formula: C49H35N2P
• Molecular Weight: 682.81 g/mol
• Exact Mass: 682.25
• IUPAC Name: 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-6-phenyl-2-triphenylen-2-yl-2,3-dihydro-1,3-azaphosphinine
• SMILES: CC1(C)c2ccccc2-c2cc3c4ccccc4n(C4=CC(c5ccccc5)=NC(c5ccc6c7ccccc7c7ccccc7c6c5)P4)c3cc21
• InChI: InChI=1S/C49H35N2P/c1-49(2)42-22-12-10-20-37(42)40-27-41-38-21-11-13-23-45(38)51(46(41)28-43(40)49)47-29-44(30-14-4-3-5-15-30)50-48(52-47)31-24-25-36-34-18-7-6-16-32(34)33-17-8-9-19-35(33)39(36)26-31/h3-29,48,52H,1-2H3
• InChIKey: UQPXGSHBPNNITD-UHFFFAOYSA-N
• XLogP: 13.24
• TPSA: 17.29 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.81
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-6-phenyl-2-triphenylen-2-yl-2,3-dihydro-1,3-azaphosphinine?

The IUPAC name of 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-6-phenyl-2-triphenylen-2-yl-2,3-dihydro-1,3-azaphosphinine (CID 145299217) is 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-6-phenyl-2-triphenylen-2-yl-2,3-dihydro-1,3-azaphosphinine.

What is the SMILES notation for 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-6-phenyl-2-triphenylen-2-yl-2,3-dihydro-1,3-azaphosphinine?

The canonical SMILES for 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-6-phenyl-2-triphenylen-2-yl-2,3-dihydro-1,3-azaphosphinine is CC1(C)c2ccccc2-c2cc3c4ccccc4n(C4=CC(c5ccccc5)=NC(c5ccc6c7ccccc7c7ccccc7c6c5)P4)c3cc21.

What is the InChIKey of 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-6-phenyl-2-triphenylen-2-yl-2,3-dihydro-1,3-azaphosphinine?

The InChIKey is UQPXGSHBPNNITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N2P/c1-49(2)42-22-12-10-20-37(42)40-27-41-38-21-11-13-23-45(38)51(46(41)28-43(40)49)47-29-44(30-14-4-3-5-15-30)50-48(52-47)31-24-25-36-34-18-7-6-16-32(34)33-17-8-9-19-35(33)39(36)26-31/h3-29,48,52H,1-2H3.

What are the key properties of 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-6-phenyl-2-triphenylen-2-yl-2,3-dihydro-1,3-azaphosphinine?

4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-6-phenyl-2-triphenylen-2-yl-2,3-dihydro-1,3-azaphosphinine has a molecular weight of 682.81 g/mol, XLogP of 13.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-6-phenyl-2-triphenylen-2-yl-2,3-dihydro-1,3-azaphosphinine is sourced from PubChem (CID 145299217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).