12-[4-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene

C39H28NOP — CID 129176323

IUPAC12-[4-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene
SMILESO=P(C1=CCCC=C1)(c1ccccc1)c1ccc(-c2nc3cc4ccccc4cc3c3c2ccc2ccccc23)cc1
InChIInChI=1S/C39H28NOP/c41-42(31-14-3-1-4-15-31,32-16-5-2-6-17-32)33-22-19-28(20-23-33)39-35-24-21-27-11-9-10-18-34(27)38(35)36-25-29-12-7-8-13-30(29)26-37(36)40-39/h1,3-5,7-26H,2,6H2
InChIKeyUEINRHZANYKDGQ-UHFFFAOYSA-N
MW557.63 g/mol
LogP9.91
Rot. Bonds4

About 12-[4-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene

12-[4-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene (PubChem CID 129176323) has the molecular formula C39H28NOP and a molecular weight of 557.63 g/mol. Its IUPAC name is 12-[4-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene.

Molecular Properties

Compound Name12-[4-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene
PubChem CID129176323
Molecular FormulaC39H28NOP
Molecular Weight557.63 g/mol
Exact Mass557.19
IUPAC Name12-[4-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene
SMILESO=P(C1=CCCC=C1)(c1ccccc1)c1ccc(-c2nc3cc4ccccc4cc3c3c2ccc2ccccc23)cc1
InChIInChI=1S/C39H28NOP/c41-42(31-14-3-1-4-15-31,32-16-5-2-6-17-32)33-22-19-28(20-23-33)39-35-24-21-27-11-9-10-18-34(27)38(35)36-25-29-12-7-8-13-30(29)26-37(36)40-39/h1,3-5,7-26H,2,6H2
InChIKeyUEINRHZANYKDGQ-UHFFFAOYSA-N
XLogP9.91
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.63
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]benzo[k]phenanthridine
CID 122665421
6-[3-(3-diphenylphosphorylphenyl)phenyl]-2-(3-phenylphenyl)benzo[k]phenanthridine
CID 155249235
5-[4-(4-diphenylphosphorylphenyl)naphthalen-1-yl]benzo[i]phenanthridine
CID 129265519
5-[4-[7-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]naphthalen-2-yl]phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 154932424
11-diphenylphosphoryl-N,N,6-triphenylbenzo[k]phenanthridin-3-amine
CID 171054642
3-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]-6-diphenylphosphoryl-9H-carbazole
CID 145178902
10-(4-diphenylphosphorylphenyl)-7-phenylbenzo[k][1,8]phenanthroline
CID 122471916
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
16-(4-diphenylphosphorylphenyl)-6-naphthalen-2-yl-2,5,15-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17,19,21-undecaene
CID 163807494
6-(4-diphenylphosphorylphenyl)-8-phenylbenzo[k]phenanthridine
CID 118332109
6-(4-phenylphenyl)benzo[k]phenanthridin-2-ol
CID 149095798
11-(4-diphenylphosphorylphenyl)-5-naphthalen-1-yl-2,3-diphenylpyrazino[2,3-i]phenanthridine
CID 164767654

Frequently Asked Questions

What is the IUPAC name of 12-[4-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene?
The IUPAC name of 12-[4-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene (CID 129176323) is 12-[4-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene.
What is the SMILES notation for 12-[4-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene?
The canonical SMILES for 12-[4-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene is O=P(C1=CCCC=C1)(c1ccccc1)c1ccc(-c2nc3cc4ccccc4cc3c3c2ccc2ccccc23)cc1.
What is the InChIKey of 12-[4-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene?
The InChIKey is UEINRHZANYKDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28NOP/c41-42(31-14-3-1-4-15-31,32-16-5-2-6-17-32)33-22-19-28(20-23-33)39-35-24-21-27-11-9-10-18-34(27)38(35)36-25-29-12-7-8-13-30(29)26-37(36)40-39/h1,3-5,7-26H,2,6H2.
What are the key properties of 12-[4-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene?
12-[4-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene has a molecular weight of 557.63 g/mol, XLogP of 9.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[cyclohexa-1,5-dien-1-yl(phenyl)phosphoryl]phenyl]-13-azapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(22),2(11),3,5,7,9,12,14,16,18,20-undecaene is sourced from PubChem (CID 129176323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).