(4-diphenylphosphoryl-17-quinolin-7-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-11-yl)-diphenylphosphane

C52H35N3OP2 — CID 134336522

IUPAC(4-diphenylphosphoryl-17-quinolin-7-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-11-yl)-diphenylphosphane
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2c3ccc(P(c4ccccc4)c4ccccc4)cc3n3c4cc(-c5ccc6cccnc6c5)ccc4nc3c2c1
InChIInChI=1S/C52H35N3OP2/c56-58(42-19-9-3-10-20-42,43-21-11-4-12-22-43)44-27-29-45-46-28-26-41(57(39-15-5-1-6-16-39)40-17-7-2-8-18-40)34-50(46)55-51-33-38(25-30-48(51)54-52(55)47(45)35-44)37-24-23-36-14-13-31-53-49(36)32-37/h1-35H
InChIKeyBKFVVMFQQGAGIU-UHFFFAOYSA-N
MW779.82 g/mol
LogP10.41
Rot. Bonds7

About (4-diphenylphosphoryl-17-quinolin-7-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-11-yl)-diphenylphosphane

(4-diphenylphosphoryl-17-quinolin-7-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-11-yl)-diphenylphosphane (PubChem CID 134336522) has the molecular formula C52H35N3OP2 and a molecular weight of 779.82 g/mol. Its IUPAC name is (4-diphenylphosphoryl-17-quinolin-7-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-11-yl)-diphenylphosphane.

Molecular Properties

Compound Name(4-diphenylphosphoryl-17-quinolin-7-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-11-yl)-diphenylphosphane
PubChem CID134336522
Molecular FormulaC52H35N3OP2
Molecular Weight779.82 g/mol
Exact Mass779.23
IUPAC Name(4-diphenylphosphoryl-17-quinolin-7-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-11-yl)-diphenylphosphane
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2c3ccc(P(c4ccccc4)c4ccccc4)cc3n3c4cc(-c5ccc6cccnc6c5)ccc4nc3c2c1
InChIInChI=1S/C52H35N3OP2/c56-58(42-19-9-3-10-20-42,43-21-11-4-12-22-43)44-27-29-45-46-28-26-41(57(39-15-5-1-6-16-39)40-17-7-2-8-18-40)34-50(46)55-51-33-38(25-30-48(51)54-52(55)47(45)35-44)37-24-23-36-14-13-31-53-49(36)32-37/h1-35H
InChIKeyBKFVVMFQQGAGIU-UHFFFAOYSA-N
XLogP10.41
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.82
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-diphenylphosphoryl-17-quinolin-7-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-11-yl)-diphenylphosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-diphenylphosphoryl-17-quinolin-7-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-11-yl)-diphenylphosphane?
The IUPAC name of (4-diphenylphosphoryl-17-quinolin-7-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-11-yl)-diphenylphosphane (CID 134336522) is (4-diphenylphosphoryl-17-quinolin-7-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-11-yl)-diphenylphosphane.
What is the SMILES notation for (4-diphenylphosphoryl-17-quinolin-7-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-11-yl)-diphenylphosphane?
The canonical SMILES for (4-diphenylphosphoryl-17-quinolin-7-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-11-yl)-diphenylphosphane is O=P(c1ccccc1)(c1ccccc1)c1ccc2c3ccc(P(c4ccccc4)c4ccccc4)cc3n3c4cc(-c5ccc6cccnc6c5)ccc4nc3c2c1.
What is the InChIKey of (4-diphenylphosphoryl-17-quinolin-7-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-11-yl)-diphenylphosphane?
The InChIKey is BKFVVMFQQGAGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3OP2/c56-58(42-19-9-3-10-20-42,43-21-11-4-12-22-43)44-27-29-45-46-28-26-41(57(39-15-5-1-6-16-39)40-17-7-2-8-18-40)34-50(46)55-51-33-38(25-30-48(51)54-52(55)47(45)35-44)37-24-23-36-14-13-31-53-49(36)32-37/h1-35H.
What are the key properties of (4-diphenylphosphoryl-17-quinolin-7-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-11-yl)-diphenylphosphane?
(4-diphenylphosphoryl-17-quinolin-7-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-11-yl)-diphenylphosphane has a molecular weight of 779.82 g/mol, XLogP of 10.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-diphenylphosphoryl-17-quinolin-7-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaen-11-yl)-diphenylphosphane is sourced from PubChem (CID 134336522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).