CID 101450387

C36H28N5O6P3 — CID 101450387

IUPAC—
SMILESCc1ccnc(OP2(Oc3cc(C)ccn3)=NP3(=NP4(=N2)Oc2ccccc2-c2ccccc2O4)Oc2ccccc2-c2ccccc2O3)c1
InChIInChI=1S/C36H28N5O6P3/c1-25-19-21-37-35(23-25)46-50(47-36-24-26(2)20-22-38-36)40-48(42-31-15-7-3-11-27(31)28-12-4-8-16-32(28)43-48)39-49(41-50)44-33-17-9-5-13-29(33)30-14-6-10-18-34(30)45-49/h3-24H,1-2H3
InChIKeyYMVGRFRNNSYRIF-UHFFFAOYSA-N
MW719.57 g/mol
LogP11.68
Rot. Bonds4

About CID 101450387

CID 101450387 (PubChem CID 101450387) has the molecular formula C36H28N5O6P3 and a molecular weight of 719.57 g/mol.

Molecular Properties

Compound NameCID 101450387
PubChem CID101450387
Molecular FormulaC36H28N5O6P3
Molecular Weight719.57 g/mol
Exact Mass719.13
IUPAC Name—
SMILESCc1ccnc(OP2(Oc3cc(C)ccn3)=NP3(=NP4(=N2)Oc2ccccc2-c2ccccc2O4)Oc2ccccc2-c2ccccc2O3)c1
InChIInChI=1S/C36H28N5O6P3/c1-25-19-21-37-35(23-25)46-50(47-36-24-26(2)20-22-38-36)40-48(42-31-15-7-3-11-27(31)28-12-4-8-16-32(28)43-48)39-49(41-50)44-33-17-9-5-13-29(33)30-14-6-10-18-34(30)45-49/h3-24H,1-2H3
InChIKeyYMVGRFRNNSYRIF-UHFFFAOYSA-N
XLogP11.68
TPSA118.24 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.57
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

Pentaphenoxy(3-pyridylmethylamino)cyclotriphosphazene
CID 15390195
(R,S)-2,2-bis-(4-pyridinoxy)-(4,4:6,6)-bis-(2',2''-dioxybiphenyl)cyclotri-phosphazene
CID 15873624
4,4,6,6-Tetrapyridin-2-yloxyspiro[1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine]
CID 101450386
4,4,6,6-Tetrapyridin-3-yloxyspiro[1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene-2,6'-benzo[d][1,3,2]benzodioxaphosphepine]
CID 102199832
CID 102199833
CID 102199833
bis(2,6-dimethylphenyl) [(1S,2S)-1,2-diphenyl-1-pyridin-4-ylbutyl] phosphate
CID 139051369
2,2'-Biphenol-4,4'-bipyridyl (1/1)
CID 139056495
4-Pyridin-4-ylpyridine;tetraphenylene-1,8,9,16-tetrol
CID 139123354
(18) Dy(DBP)3(py)2
CID 139129342
Bis(2,6-dimethylphenolate);molybdenum;bis(oxygen(2-));bis(pyridine)
CID 139130092
Bis(2,6-diphenylphenolate);iron(2+);bis(pyridine)
CID 139135848
Calcium;bis(diphenyl phosphate);4-pyridin-4-ylpyridine
CID 139159168

Frequently Asked Questions

What is the IUPAC name of CID 101450387?
The IUPAC name of CID 101450387 (CID 101450387) is not available.
What is the SMILES notation for CID 101450387?
The canonical SMILES for CID 101450387 is Cc1ccnc(OP2(Oc3cc(C)ccn3)=NP3(=NP4(=N2)Oc2ccccc2-c2ccccc2O4)Oc2ccccc2-c2ccccc2O3)c1.
What is the InChIKey of CID 101450387?
The InChIKey is YMVGRFRNNSYRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N5O6P3/c1-25-19-21-37-35(23-25)46-50(47-36-24-26(2)20-22-38-36)40-48(42-31-15-7-3-11-27(31)28-12-4-8-16-32(28)43-48)39-49(41-50)44-33-17-9-5-13-29(33)30-14-6-10-18-34(30)45-49/h3-24H,1-2H3.
What are the key properties of CID 101450387?
CID 101450387 has a molecular weight of 719.57 g/mol, XLogP of 11.68, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101450387 is sourced from PubChem (CID 101450387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).