diphenyl-[3-(3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]methanol

C44H30N2O — CID 129124552

About diphenyl-[3-(3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]methanol

diphenyl-[3-(3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]methanol (PubChem CID 129124552) has the molecular formula C44H30N2O and a molecular weight of 602.74 g/mol. Its IUPAC name is diphenyl-[3-(3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]methanol.

Molecular Properties

• Compound Name: diphenyl-[3-(3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]methanol
• PubChem CID: 129124552
• Molecular Formula: C44H30N2O
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.24
• IUPAC Name: diphenyl-[3-(3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]methanol
• SMILES: OC(c1ccccc1)(c1ccccc1)c1cccc(-c2nc3ccccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)c1
• InChI: InChI=1S/C44H30N2O/c47-44(31-16-4-1-5-17-31,32-18-6-2-7-19-32)33-20-14-15-30(29-33)42-38-28-27-36-35-23-11-13-26-40(35)46(34-21-8-3-9-22-34)43(36)41(38)37-24-10-12-25-39(37)45-42/h1-29,47H
• InChIKey: XTTLRIHAXNRFLM-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 38.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diphenyl-[3-(3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]methanol?

The IUPAC name of diphenyl-[3-(3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]methanol (CID 129124552) is diphenyl-[3-(3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]methanol.

What is the SMILES notation for diphenyl-[3-(3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]methanol?

The canonical SMILES for diphenyl-[3-(3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]methanol is OC(c1ccccc1)(c1ccccc1)c1cccc(-c2nc3ccccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)c1.

What is the InChIKey of diphenyl-[3-(3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]methanol?

The InChIKey is XTTLRIHAXNRFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N2O/c47-44(31-16-4-1-5-17-31,32-18-6-2-7-19-32)33-20-14-15-30(29-33)42-38-28-27-36-35-23-11-13-26-40(35)46(34-21-8-3-9-22-34)43(36)41(38)37-24-10-12-25-39(37)45-42/h1-29,47H.

What are the key properties of diphenyl-[3-(3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]methanol?

diphenyl-[3-(3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]methanol has a molecular weight of 602.74 g/mol, XLogP of 10.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for diphenyl-[3-(3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]methanol is sourced from PubChem (CID 129124552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).