3-(4-diphenylphosphorylphenyl)-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene

C41H28N3OP — CID 58175562

IUPAC3-(4-diphenylphosphorylphenyl)-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-n2c3ccccc3c3ncc4c5ccccc5n(-c5ccccc5)c4c32)cc1
InChIInChI=1S/C41H28N3OP/c45-46(31-16-6-2-7-17-31,32-18-8-3-9-19-32)33-26-24-30(25-27-33)44-38-23-13-11-21-35(38)39-41(44)40-36(28-42-39)34-20-10-12-22-37(34)43(40)29-14-4-1-5-15-29/h1-28H
InChIKeyLTFKVBCNGBBJGK-UHFFFAOYSA-N
MW609.67 g/mol
LogP8.92
Rot. Bonds5

About 3-(4-diphenylphosphorylphenyl)-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene

3-(4-diphenylphosphorylphenyl)-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene (PubChem CID 58175562) has the molecular formula C41H28N3OP and a molecular weight of 609.67 g/mol. Its IUPAC name is 3-(4-diphenylphosphorylphenyl)-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene.

Molecular Properties

Compound Name3-(4-diphenylphosphorylphenyl)-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene
PubChem CID58175562
Molecular FormulaC41H28N3OP
Molecular Weight609.67 g/mol
Exact Mass609.20
IUPAC Name3-(4-diphenylphosphorylphenyl)-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-n2c3ccccc3c3ncc4c5ccccc5n(-c5ccccc5)c4c32)cc1
InChIInChI=1S/C41H28N3OP/c45-46(31-16-6-2-7-17-31,32-18-8-3-9-19-32)33-26-24-30(25-27-33)44-38-23-13-11-21-35(38)39-41(44)40-36(28-42-39)34-20-10-12-22-37(34)43(40)29-14-4-1-5-15-29/h1-28H
InChIKeyLTFKVBCNGBBJGK-UHFFFAOYSA-N
XLogP8.92
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.67
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-diphenylphosphorylphenyl)-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-diphenylphosphorylphenyl)-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene?
The IUPAC name of 3-(4-diphenylphosphorylphenyl)-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene (CID 58175562) is 3-(4-diphenylphosphorylphenyl)-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene.
What is the SMILES notation for 3-(4-diphenylphosphorylphenyl)-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene?
The canonical SMILES for 3-(4-diphenylphosphorylphenyl)-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene is O=P(c1ccccc1)(c1ccccc1)c1ccc(-n2c3ccccc3c3ncc4c5ccccc5n(-c5ccccc5)c4c32)cc1.
What is the InChIKey of 3-(4-diphenylphosphorylphenyl)-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene?
The InChIKey is LTFKVBCNGBBJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N3OP/c45-46(31-16-6-2-7-17-31,32-18-8-3-9-19-32)33-26-24-30(25-27-33)44-38-23-13-11-21-35(38)39-41(44)40-36(28-42-39)34-20-10-12-22-37(34)43(40)29-14-4-1-5-15-29/h1-28H.
What are the key properties of 3-(4-diphenylphosphorylphenyl)-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene?
3-(4-diphenylphosphorylphenyl)-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene has a molecular weight of 609.67 g/mol, XLogP of 8.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-diphenylphosphorylphenyl)-20-phenyl-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene is sourced from PubChem (CID 58175562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).