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

C56H35N2OP — CID 129265849

IUPAC9-(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
SMILESO=P(c1ccccc1)(c1ccccc1)c1c2ccccc2c(-c2cc3nc(-c4ccccc4)c4c5ccccc5c5ccccc5c4c3c3ncccc23)c2ccccc12
InChIInChI=1S/C56H35N2OP/c59-60(37-21-6-2-7-22-37,38-23-8-3-9-24-38)56-46-31-16-14-29-43(46)50(44-30-15-17-32-47(44)56)48-35-49-53(55-45(48)33-18-34-57-55)51-41-27-12-10-25-39(41)40-26-11-13-28-42(40)52(51)54(58-49)36-19-4-1-5-20-36/h1-35H
InChIKeyGVDMRCFIDBODMO-UHFFFAOYSA-N
MW782.88 g/mol
LogP13.52
Rot. Bonds5

About 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

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 (PubChem CID 129265849) has the molecular formula C56H35N2OP and a molecular weight of 782.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-(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
PubChem CID129265849
Molecular FormulaC56H35N2OP
Molecular Weight782.88 g/mol
Exact Mass782.25
IUPAC Name9-(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
SMILESO=P(c1ccccc1)(c1ccccc1)c1c2ccccc2c(-c2cc3nc(-c4ccccc4)c4c5ccccc5c5ccccc5c4c3c3ncccc23)c2ccccc12
InChIInChI=1S/C56H35N2OP/c59-60(37-21-6-2-7-22-37,38-23-8-3-9-24-38)56-46-31-16-14-29-43(46)50(44-30-15-17-32-47(44)56)48-35-49-53(55-45(48)33-18-34-57-55)51-41-27-12-10-25-39(41)40-26-11-13-28-42(40)52(51)54(58-49)36-19-4-1-5-20-36/h1-35H
InChIKeyGVDMRCFIDBODMO-UHFFFAOYSA-N
XLogP13.52
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.88
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

22-[3-[10-(1,10-phenanthrolin-5-yl)anthracen-9-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 135198932
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
[4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane;22-(4-diphenylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-(4-diphenylphosphorylphenyl)-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-(4-dipyridin-2-ylphosphorylphenyl)-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene
CID 158094211
5-(4-diphenylphosphorylphenyl)-10-phenylpyrido[2,3-g]quinoline
CID 118633176
[4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane
CID 129303468
10-(4-diphenylphosphorylphenyl)-7-phenylbenzo[k][1,8]phenanthroline
CID 122471916
7-(3-diphenylphosphorylphenyl)benzo[k][1,8]phenanthroline
CID 122471852
6-(3-diphenylphosphorylphenyl)-8-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridine
CID 122665332
5-(10-diphenylphosphorylphenanthren-9-yl)-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 163535460
6-(4-diphenylphosphorylphenyl)-8-phenylbenzo[k]phenanthridine
CID 118332109
22-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 146231307
2-(6-diphenylphosphoryl-9,10-diphenylanthracen-2-yl)-1,10-phenanthroline
CID 134470904

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=P(c1ccccc1)(c1ccccc1)c1c2ccccc2c(-c2cc3nc(-c4ccccc4)c4c5ccccc5c5ccccc5c4c3c3ncccc23)c2ccccc12.
What is the InChIKey of 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?
The InChIKey is GVDMRCFIDBODMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N2OP/c59-60(37-21-6-2-7-22-37,38-23-8-3-9-24-38)56-46-31-16-14-29-43(46)50(44-30-15-17-32-47(44)56)48-35-49-53(55-45(48)33-18-34-57-55)51-41-27-12-10-25-39(41)40-26-11-13-28-42(40)52(51)54(58-49)36-19-4-1-5-20-36/h1-35H.
What are the key properties of 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?
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 has a molecular weight of 782.88 g/mol, XLogP of 13.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129265849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).