9-(4-diphenylphosphorylphenyl)-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene

C45H30NOP — CID 129176255

IUPAC9-(4-diphenylphosphorylphenyl)-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2cc3c(-c4ccccc4)nc4c5ccccc5ccc4c3c3ccccc23)cc1
InChIInChI=1S/C45H30NOP/c47-48(34-17-6-2-7-18-34,35-19-8-3-9-20-35)36-27-24-32(25-28-36)41-30-42-43(39-23-13-12-22-38(39)41)40-29-26-31-14-10-11-21-37(31)45(40)46-44(42)33-15-4-1-5-16-33/h1-30H
InChIKeyHIZWNQFDHWCAPZ-UHFFFAOYSA-N
MW631.72 g/mol
LogP10.67
Rot. Bonds5

About 9-(4-diphenylphosphorylphenyl)-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene

9-(4-diphenylphosphorylphenyl)-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene (PubChem CID 129176255) has the molecular formula C45H30NOP and a molecular weight of 631.72 g/mol. Its IUPAC name is 9-(4-diphenylphosphorylphenyl)-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene.

Molecular Properties

Compound Name9-(4-diphenylphosphorylphenyl)-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
PubChem CID129176255
Molecular FormulaC45H30NOP
Molecular Weight631.72 g/mol
Exact Mass631.21
IUPAC Name9-(4-diphenylphosphorylphenyl)-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2cc3c(-c4ccccc4)nc4c5ccccc5ccc4c3c3ccccc23)cc1
InChIInChI=1S/C45H30NOP/c47-48(34-17-6-2-7-18-34,35-19-8-3-9-20-35)36-27-24-32(25-28-36)41-30-42-43(39-23-13-12-22-38(39)41)40-29-26-31-14-10-11-21-37(31)45(40)46-44(42)33-15-4-1-5-16-33/h1-30H
InChIKeyHIZWNQFDHWCAPZ-UHFFFAOYSA-N
XLogP10.67
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.72
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-(4-diphenylphosphorylphenyl)-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene with MolForge

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Related Compounds

6-(4-diphenylphosphorylphenyl)-8-phenylbenzo[k]phenanthridine
CID 118332109
6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665421
6-(3-diphenylphosphorylphenyl)-8-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridine
CID 122665332
11-(4-diphenylphosphorylphenyl)-5-naphthalen-1-yl-2,3-diphenylpyrazino[2,3-i]phenanthridine
CID 164767654
5-[4-(4-diphenylphosphorylphenyl)naphthalen-1-yl]benzo[i]phenanthridine
CID 129265519
4-[10-(12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl)anthracen-9-yl]benzonitrile
CID 129182837
10-(4-diphenylphosphorylphenyl)-7-phenylbenzo[k][1,8]phenanthroline
CID 122471916
6-[3-(3-diphenylphosphorylphenyl)phenyl]-2-(3-phenylphenyl)benzo[k]phenanthridine
CID 155249235
6-(4-phenanthren-9-ylphenyl)-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[k]phenanthridine
CID 155249489
9-(4-dinaphthalen-2-ylphosphorylnaphthalen-1-yl)-12-phenyl-13-azahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene
CID 129265801
7-(3-diphenylphosphorylphenyl)benzo[c]acridine
CID 146203985
5-[4-(4-diphenylphosphorylphenyl)phenyl]-3-phenylbenzo[i][1,9]phenanthroline
CID 164810755

Frequently Asked Questions

What is the IUPAC name of 9-(4-diphenylphosphorylphenyl)-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
The IUPAC name of 9-(4-diphenylphosphorylphenyl)-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene (CID 129176255) is 9-(4-diphenylphosphorylphenyl)-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene.
What is the SMILES notation for 9-(4-diphenylphosphorylphenyl)-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
The canonical SMILES for 9-(4-diphenylphosphorylphenyl)-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2cc3c(-c4ccccc4)nc4c5ccccc5ccc4c3c3ccccc23)cc1.
What is the InChIKey of 9-(4-diphenylphosphorylphenyl)-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
The InChIKey is HIZWNQFDHWCAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30NOP/c47-48(34-17-6-2-7-18-34,35-19-8-3-9-20-35)36-27-24-32(25-28-36)41-30-42-43(39-23-13-12-22-38(39)41)40-29-26-31-14-10-11-21-37(31)45(40)46-44(42)33-15-4-1-5-16-33/h1-30H.
What are the key properties of 9-(4-diphenylphosphorylphenyl)-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
9-(4-diphenylphosphorylphenyl)-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene has a molecular weight of 631.72 g/mol, XLogP of 10.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-diphenylphosphorylphenyl)-12-phenyl-13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene is sourced from PubChem (CID 129176255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).