3-[phenyl(pyridin-3-yl)phosphoryl]-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

C30H20N3OP — CID 134336334

IUPAC3-[phenyl(pyridin-3-yl)phosphoryl]-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
SMILESO=P(c1ccccc1)(c1cccnc1)c1cccc2c3ccccc3n3c4ccccc4nc3c12
InChIInChI=1S/C30H20N3OP/c34-35(21-10-2-1-3-11-21,22-12-9-19-31-20-22)28-18-8-14-24-23-13-4-6-16-26(23)33-27-17-7-5-15-25(27)32-30(33)29(24)28/h1-20H
InChIKeyPBCVOADIVKQNPJ-UHFFFAOYSA-N
MW469.48 g/mol
LogP5.83
Rot. Bonds3

About 3-[phenyl(pyridin-3-yl)phosphoryl]-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

3-[phenyl(pyridin-3-yl)phosphoryl]-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 (PubChem CID 134336334) has the molecular formula C30H20N3OP and a molecular weight of 469.48 g/mol. Its IUPAC name is 3-[phenyl(pyridin-3-yl)phosphoryl]-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.

Molecular Properties

Compound Name3-[phenyl(pyridin-3-yl)phosphoryl]-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
PubChem CID134336334
Molecular FormulaC30H20N3OP
Molecular Weight469.48 g/mol
Exact Mass469.13
IUPAC Name3-[phenyl(pyridin-3-yl)phosphoryl]-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
SMILESO=P(c1ccccc1)(c1cccnc1)c1cccc2c3ccccc3n3c4ccccc4nc3c12
InChIInChI=1S/C30H20N3OP/c34-35(21-10-2-1-3-11-21,22-12-9-19-31-20-22)28-18-8-14-24-23-13-4-6-16-26(23)33-27-17-7-5-15-25(27)32-30(33)29(24)28/h1-20H
InChIKeyPBCVOADIVKQNPJ-UHFFFAOYSA-N
XLogP5.83
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.48
LogP ≤ 55.83
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[phenyl(pyridin-3-yl)phosphoryl]-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?
The IUPAC name of 3-[phenyl(pyridin-3-yl)phosphoryl]-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 134336334) is 3-[phenyl(pyridin-3-yl)phosphoryl]-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.
What is the SMILES notation for 3-[phenyl(pyridin-3-yl)phosphoryl]-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?
The canonical SMILES for 3-[phenyl(pyridin-3-yl)phosphoryl]-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 is O=P(c1ccccc1)(c1cccnc1)c1cccc2c3ccccc3n3c4ccccc4nc3c12.
What is the InChIKey of 3-[phenyl(pyridin-3-yl)phosphoryl]-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?
The InChIKey is PBCVOADIVKQNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N3OP/c34-35(21-10-2-1-3-11-21,22-12-9-19-31-20-22)28-18-8-14-24-23-13-4-6-16-26(23)33-27-17-7-5-15-25(27)32-30(33)29(24)28/h1-20H.
What are the key properties of 3-[phenyl(pyridin-3-yl)phosphoryl]-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?
3-[phenyl(pyridin-3-yl)phosphoryl]-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 has a molecular weight of 469.48 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[phenyl(pyridin-3-yl)phosphoryl]-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 is sourced from PubChem (CID 134336334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).