CID 139241321

C54H50Cl6N5O6P3Ru2 — CID 139241321

IUPAC—
SMILESCc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cl[Ru]Cl.Cl[Ru]Cl.Clc1ncccc1OP1(Oc2cccnc2Cl)=NP2(=NP3(=N1)Oc1ccccc1-c1ccccc1O3)Oc1ccccc1-c1ccccc1O2
InChIInChI=1S/C34H22Cl2N5O6P3.2C10H14.4ClH.2Ru/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;2*1-8(2)10-6-4-9(3)5-7-10;;;;;;/h1-22H;2*4-8H,1-3H3;4*1H;;/q;;;;;;;2*+2/p-4
InChIKeyZZIBVDOLXHKYAM-UHFFFAOYSA-J
MW1372.80 g/mol
LogP21.36
Rot. Bonds6

About CID 139241321

CID 139241321 (PubChem CID 139241321) has the molecular formula C54H50Cl6N5O6P3Ru2 and a molecular weight of 1372.80 g/mol.

Molecular Properties

Compound NameCID 139241321
PubChem CID139241321
Molecular FormulaC54H50Cl6N5O6P3Ru2
Molecular Weight1372.80 g/mol
Exact Mass1370.92
IUPAC Name—
SMILESCc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cl[Ru]Cl.Cl[Ru]Cl.Clc1ncccc1OP1(Oc2cccnc2Cl)=NP2(=NP3(=N1)Oc1ccccc1-c1ccccc1O3)Oc1ccccc1-c1ccccc1O2
InChIInChI=1S/C34H22Cl2N5O6P3.2C10H14.4ClH.2Ru/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;2*1-8(2)10-6-4-9(3)5-7-10;;;;;;/h1-22H;2*4-8H,1-3H3;4*1H;;/q;;;;;;;2*+2/p-4
InChIKeyZZIBVDOLXHKYAM-UHFFFAOYSA-J
XLogP21.36
TPSA118.24 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001372.80
LogP ≤ 521.36
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-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 139241322
CID 139241322
CID 101450385
CID 101450385
CID 101450387
CID 101450387
CID 101450388
CID 101450388

Frequently Asked Questions

What is the IUPAC name of CID 139241321?
The IUPAC name of CID 139241321 (CID 139241321) is not available.
What is the SMILES notation for CID 139241321?
The canonical SMILES for CID 139241321 is Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cl[Ru]Cl.Cl[Ru]Cl.Clc1ncccc1OP1(Oc2cccnc2Cl)=NP2(=NP3(=N1)Oc1ccccc1-c1ccccc1O3)Oc1ccccc1-c1ccccc1O2.
What is the InChIKey of CID 139241321?
The InChIKey is ZZIBVDOLXHKYAM-UHFFFAOYSA-J. The full InChI is InChI=1S/C34H22Cl2N5O6P3.2C10H14.4ClH.2Ru/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;2*1-8(2)10-6-4-9(3)5-7-10;;;;;;/h1-22H;2*4-8H,1-3H3;4*1H;;/q;;;;;;;2*+2/p-4.
What are the key properties of CID 139241321?
CID 139241321 has a molecular weight of 1372.80 g/mol, XLogP of 21.36, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139241321 is sourced from PubChem (CID 139241321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).