2,9-bis[3-diphenylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline

C72H46N6O2P2 — CID 118445510

IUPAC2,9-bis[3-diphenylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
SMILESO=P(c1ccccc1)(c1ccccc1)c1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2ccc3ccc4ccc(-c5cc(-c6ccc7ccc8cccnc8c7n6)cc(P(=O)(c6ccccc6)c6ccccc6)c5)nc4c3n2)c1
InChIInChI=1S/C72H46N6O2P2/c79-81(57-17-5-1-6-18-57,58-19-7-2-8-20-58)61-43-53(63-35-31-49-27-25-47-15-13-39-73-67(47)69(49)75-63)41-55(45-61)65-37-33-51-29-30-52-34-38-66(78-72(52)71(51)77-65)56-42-54(64-36-32-50-28-26-48-16-14-40-74-68(48)70(50)76-64)44-62(46-56)82(80,59-21-9-3-10-22-59)60-23-11-4-12-24-60/h1-46H
InChIKeyWMZHIZSVPVXLGN-UHFFFAOYSA-N
MW1089.15 g/mol
LogP14.92
Rot. Bonds10

About 2,9-bis[3-diphenylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline

2,9-bis[3-diphenylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 118445510) has the molecular formula C72H46N6O2P2 and a molecular weight of 1089.15 g/mol. Its IUPAC name is 2,9-bis[3-diphenylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-bis[3-diphenylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
PubChem CID118445510
Molecular FormulaC72H46N6O2P2
Molecular Weight1089.15 g/mol
Exact Mass1088.32
IUPAC Name2,9-bis[3-diphenylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
SMILESO=P(c1ccccc1)(c1ccccc1)c1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2ccc3ccc4ccc(-c5cc(-c6ccc7ccc8cccnc8c7n6)cc(P(=O)(c6ccccc6)c6ccccc6)c5)nc4c3n2)c1
InChIInChI=1S/C72H46N6O2P2/c79-81(57-17-5-1-6-18-57,58-19-7-2-8-20-58)61-43-53(63-35-31-49-27-25-47-15-13-39-73-67(47)69(49)75-63)41-55(45-61)65-37-33-51-29-30-52-34-38-66(78-72(52)71(51)77-65)56-42-54(64-36-32-50-28-26-48-16-14-40-74-68(48)70(50)76-64)44-62(46-56)82(80,59-21-9-3-10-22-59)60-23-11-4-12-24-60/h1-46H
InChIKeyWMZHIZSVPVXLGN-UHFFFAOYSA-N
XLogP14.92
TPSA111.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.15
LogP ≤ 514.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,9-bis[3-diphenylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 2,9-bis[3-diphenylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline (CID 118445510) is 2,9-bis[3-diphenylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2,9-bis[3-diphenylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 2,9-bis[3-diphenylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline is O=P(c1ccccc1)(c1ccccc1)c1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2ccc3ccc4ccc(-c5cc(-c6ccc7ccc8cccnc8c7n6)cc(P(=O)(c6ccccc6)c6ccccc6)c5)nc4c3n2)c1.
What is the InChIKey of 2,9-bis[3-diphenylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The InChIKey is WMZHIZSVPVXLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H46N6O2P2/c79-81(57-17-5-1-6-18-57,58-19-7-2-8-20-58)61-43-53(63-35-31-49-27-25-47-15-13-39-73-67(47)69(49)75-63)41-55(45-61)65-37-33-51-29-30-52-34-38-66(78-72(52)71(51)77-65)56-42-54(64-36-32-50-28-26-48-16-14-40-74-68(48)70(50)76-64)44-62(46-56)82(80,59-21-9-3-10-22-59)60-23-11-4-12-24-60/h1-46H.
What are the key properties of 2,9-bis[3-diphenylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
2,9-bis[3-diphenylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline has a molecular weight of 1089.15 g/mol, XLogP of 14.92, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis[3-diphenylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 118445510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).