CID 153495569

C36H22BN4OPt-3 — CID 153495569

IUPAC—
SMILES[Pt].[c-]1c(-c2ncco2)ccc2c1B1c3[c-]c(N4C=CN(c5ccccc5)[CH-]4)ccc3-c3ccccc3N1c1ccccc1-2
InChIInChI=1S/C36H22BN4O.Pt/c1-2-8-26(9-3-1)39-19-20-40(24-39)27-15-17-29-31-11-5-7-13-35(31)41-34-12-6-4-10-30(34)28-16-14-25(36-38-18-21-42-36)22-32(28)37(41)33(29)23-27;/h1-21,24H;/q-3;
InChIKeyPWNDWUKFDPGBQT-UHFFFAOYSA-N
MW732.49 g/mol
LogP6.76
Rot. Bonds3

About CID 153495569

CID 153495569 (PubChem CID 153495569) has the molecular formula C36H22BN4OPt-3 and a molecular weight of 732.49 g/mol.

Molecular Properties

Compound NameCID 153495569
PubChem CID153495569
Molecular FormulaC36H22BN4OPt-3
Molecular Weight732.49 g/mol
Exact Mass732.16
IUPAC Name—
SMILES[Pt].[c-]1c(-c2ncco2)ccc2c1B1c3[c-]c(N4C=CN(c5ccccc5)[CH-]4)ccc3-c3ccccc3N1c1ccccc1-2
InChIInChI=1S/C36H22BN4O.Pt/c1-2-8-26(9-3-1)39-19-20-40(24-39)27-15-17-29-31-11-5-7-13-35(31)41-34-12-6-4-10-30(34)28-16-14-25(36-38-18-21-42-36)22-32(28)37(41)33(29)23-27;/h1-21,24H;/q-3;
InChIKeyPWNDWUKFDPGBQT-UHFFFAOYSA-N
XLogP6.76
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.49
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 162274954
CID 162274954
CID 162273528
CID 162273528
CID 153495350
CID 153495350
CID 153495264
CID 153495264
CID 153495304
CID 153495304
CID 153495418
CID 153495418
CID 153495535
CID 153495535
CID 162274928
CID 162274928
CID 162273396
CID 162273396
CID 153495560
CID 153495560
CID 162273385
CID 162273385
2-(24-pyrazol-1-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaen-4-yl)-1,3-oxazole
CID 153495357

Frequently Asked Questions

What is the IUPAC name of CID 153495569?
The IUPAC name of CID 153495569 (CID 153495569) is not available.
What is the SMILES notation for CID 153495569?
The canonical SMILES for CID 153495569 is [Pt].[c-]1c(-c2ncco2)ccc2c1B1c3[c-]c(N4C=CN(c5ccccc5)[CH-]4)ccc3-c3ccccc3N1c1ccccc1-2.
What is the InChIKey of CID 153495569?
The InChIKey is PWNDWUKFDPGBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22BN4O.Pt/c1-2-8-26(9-3-1)39-19-20-40(24-39)27-15-17-29-31-11-5-7-13-35(31)41-34-12-6-4-10-30(34)28-16-14-25(36-38-18-21-42-36)22-32(28)37(41)33(29)23-27;/h1-21,24H;/q-3;.
What are the key properties of CID 153495569?
CID 153495569 has a molecular weight of 732.49 g/mol, XLogP of 6.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153495569 is sourced from PubChem (CID 153495569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).