CID 139241322

C34H22Cl2N5O6P3 — CID 139241322

IUPAC—
SMILESClc1ncccc1OP1(Oc2cccnc2Cl)=NP2(=NP3(=N1)Oc1ccccc1-c1ccccc1O3)Oc1ccccc1-c1ccccc1O2
InChIInChI=1S/C34H22Cl2N5O6P3/c35-33-31(19-9-21-37-33)46-50(47-32-20-10-22-38-34(32)36)40-48(42-27-15-5-1-11-23(27)24-12-2-6-16-28(24)43-48)39-49(41-50)44-29-17-7-3-13-25(29)26-14-4-8-18-30(26)45-49/h1-22H
InChIKeySXEWJXWGFKIGRT-UHFFFAOYSA-N
MW760.41 g/mol
LogP12.37
Rot. Bonds4

About CID 139241322

CID 139241322 (PubChem CID 139241322) has the molecular formula C34H22Cl2N5O6P3 and a molecular weight of 760.41 g/mol.

Molecular Properties

Compound NameCID 139241322
PubChem CID139241322
Molecular FormulaC34H22Cl2N5O6P3
Molecular Weight760.41 g/mol
Exact Mass759.02
IUPAC Name—
SMILESClc1ncccc1OP1(Oc2cccnc2Cl)=NP2(=NP3(=N1)Oc1ccccc1-c1ccccc1O3)Oc1ccccc1-c1ccccc1O2
InChIInChI=1S/C34H22Cl2N5O6P3/c35-33-31(19-9-21-37-33)46-50(47-32-20-10-22-38-34(32)36)40-48(42-27-15-5-1-11-23(27)24-12-2-6-16-28(24)43-48)39-49(41-50)44-29-17-7-3-13-25(29)26-14-4-8-18-30(26)45-49/h1-22H
InChIKeySXEWJXWGFKIGRT-UHFFFAOYSA-N
XLogP12.37
TPSA118.24 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.41
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(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
Spiro(tetrakis-3-pyridyloxy)cyclotriphosphazene
CID 139160216
CID 139241320
CID 139241320
CID 139241321
CID 139241321
[2-[Dipyridin-3-yloxyphosphanyloxy(diphenyl)methyl]phenyl] dipyridin-3-yl phosphite
CID 58610897
CID 101450385
CID 101450385
CID 101450387
CID 101450387
CID 101450388
CID 101450388
CID 156024038
CID 156024038

Frequently Asked Questions

What is the IUPAC name of CID 139241322?
The IUPAC name of CID 139241322 (CID 139241322) is not available.
What is the SMILES notation for CID 139241322?
The canonical SMILES for CID 139241322 is Clc1ncccc1OP1(Oc2cccnc2Cl)=NP2(=NP3(=N1)Oc1ccccc1-c1ccccc1O3)Oc1ccccc1-c1ccccc1O2.
What is the InChIKey of CID 139241322?
The InChIKey is SXEWJXWGFKIGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22Cl2N5O6P3/c35-33-31(19-9-21-37-33)46-50(47-32-20-10-22-38-34(32)36)40-48(42-27-15-5-1-11-23(27)24-12-2-6-16-28(24)43-48)39-49(41-50)44-29-17-7-3-13-25(29)26-14-4-8-18-30(26)45-49/h1-22H.
What are the key properties of CID 139241322?
CID 139241322 has a molecular weight of 760.41 g/mol, XLogP of 12.37, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139241322 is sourced from PubChem (CID 139241322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).