9-(6-diphenylphosphoryl-2-pyridinyl)-13-phenyl-12-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

C48H31N2OP — CID 129265857

IUPAC9-(6-diphenylphosphoryl-2-pyridinyl)-13-phenyl-12-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
SMILESO=P(c1ccccc1)(c1ccccc1)c1cccc(-c2cc3nc(-c4ccccc4)c4c5ccccc5c5ccccc5c4c3c3ccccc23)n1
InChIInChI=1S/C48H31N2OP/c51-52(33-19-6-2-7-20-33,34-21-8-3-9-22-34)44-30-16-29-42(49-44)41-31-43-45(38-26-13-12-25-37(38)41)46-39-27-14-10-23-35(39)36-24-11-15-28-40(36)47(46)48(50-43)32-17-4-1-5-18-32/h1-31H
InChIKeyUALJEMJGMVWNIL-UHFFFAOYSA-N
MW682.76 g/mol
LogP11.22
Rot. Bonds5

About 9-(6-diphenylphosphoryl-2-pyridinyl)-13-phenyl-12-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

9-(6-diphenylphosphoryl-2-pyridinyl)-13-phenyl-12-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 (PubChem CID 129265857) has the molecular formula C48H31N2OP and a molecular weight of 682.76 g/mol. Its IUPAC name is 9-(6-diphenylphosphoryl-2-pyridinyl)-13-phenyl-12-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.

Molecular Properties

Compound Name9-(6-diphenylphosphoryl-2-pyridinyl)-13-phenyl-12-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
PubChem CID129265857
Molecular FormulaC48H31N2OP
Molecular Weight682.76 g/mol
Exact Mass682.22
IUPAC Name9-(6-diphenylphosphoryl-2-pyridinyl)-13-phenyl-12-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
SMILESO=P(c1ccccc1)(c1ccccc1)c1cccc(-c2cc3nc(-c4ccccc4)c4c5ccccc5c5ccccc5c4c3c3ccccc23)n1
InChIInChI=1S/C48H31N2OP/c51-52(33-19-6-2-7-20-33,34-21-8-3-9-22-34)44-30-16-29-42(49-44)41-31-43-45(38-26-13-12-25-37(38)41)46-39-27-14-10-23-35(39)36-24-11-15-28-40(36)47(46)48(50-43)32-17-4-1-5-18-32/h1-31H
InChIKeyUALJEMJGMVWNIL-UHFFFAOYSA-N
XLogP11.22
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.76
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-(6-diphenylphosphoryl-2-pyridinyl)-13-phenyl-12-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 with MolForge

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Related Compounds

2-diphenylphosphoryl-6-(6-diphenylphosphoryl-2-pyridinyl)pyridine
CID 58251118
9-(10-diphenylphosphorylanthracen-9-yl)-13-phenyl-4,12-diazahexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaene
CID 129265849
2-(2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaen-10-yl)-6-diphenylphosphorylpyridine
CID 126501730
6-(4-diphenylphosphorylphenyl)-8-phenylbenzo[k]phenanthridine
CID 118332109
2,6-bis(diphenylphosphoryl)pyridine;hydrate
CID 139170088
5-[4-(4-diphenylphosphorylphenyl)phenyl]-3-phenylbenzo[i][1,9]phenanthroline
CID 164810755
10-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-phenylphenanthridine
CID 146548515
3-diphenylphosphoryl-7,14-dimethyl-6,13-diphenylquinolino[4,3-j]phenanthridine
CID 134591822
11-(4-diphenylphosphorylphenyl)-5-naphthalen-1-yl-2,3-diphenylpyrazino[2,3-i]phenanthridine
CID 164767654
10-[4-[3-[4-(4-diphenylphosphorylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenylphenanthridine
CID 146548847
6-(3-diphenylphosphorylphenyl)-8-(2-phenylquinazolin-4-yl)benzo[k]phenanthridine
CID 122665400
6-(3-diphenylphosphorylphenyl)-[1]benzothiolo[3,2-c]quinoline
CID 129134322

Frequently Asked Questions

What is the IUPAC name of 9-(6-diphenylphosphoryl-2-pyridinyl)-13-phenyl-12-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?
The IUPAC name of 9-(6-diphenylphosphoryl-2-pyridinyl)-13-phenyl-12-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 129265857) is 9-(6-diphenylphosphoryl-2-pyridinyl)-13-phenyl-12-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.
What is the SMILES notation for 9-(6-diphenylphosphoryl-2-pyridinyl)-13-phenyl-12-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?
The canonical SMILES for 9-(6-diphenylphosphoryl-2-pyridinyl)-13-phenyl-12-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 is O=P(c1ccccc1)(c1ccccc1)c1cccc(-c2cc3nc(-c4ccccc4)c4c5ccccc5c5ccccc5c4c3c3ccccc23)n1.
What is the InChIKey of 9-(6-diphenylphosphoryl-2-pyridinyl)-13-phenyl-12-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?
The InChIKey is UALJEMJGMVWNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N2OP/c51-52(33-19-6-2-7-20-33,34-21-8-3-9-22-34)44-30-16-29-42(49-44)41-31-43-45(38-26-13-12-25-37(38)41)46-39-27-14-10-23-35(39)36-24-11-15-28-40(36)47(46)48(50-43)32-17-4-1-5-18-32/h1-31H.
What are the key properties of 9-(6-diphenylphosphoryl-2-pyridinyl)-13-phenyl-12-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?
9-(6-diphenylphosphoryl-2-pyridinyl)-13-phenyl-12-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 has a molecular weight of 682.76 g/mol, XLogP of 11.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-diphenylphosphoryl-2-pyridinyl)-13-phenyl-12-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 is sourced from PubChem (CID 129265857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).