CID 58036201

C36H24BN4Pt — CID 58036201

IUPAC—
SMILES[B]1N(c2ccc(-c3cccc4ccccc34)cn2)c2ccccc2N1c1ccc(-c2cccc3ccccc23)cn1.[Pt]
InChIInChI=1S/C36H24BN4.Pt/c1-3-13-29-25(9-1)11-7-15-31(29)27-19-21-35(38-23-27)40-33-17-5-6-18-34(33)41(37-40)36-22-20-28(24-39-36)32-16-8-12-26-10-2-4-14-30(26)32;/h1-24H;
InChIKeyAXXYDIPXDZCHAE-UHFFFAOYSA-N
MW718.51 g/mol
LogP8.94
Rot. Bonds4

About CID 58036201

CID 58036201 (PubChem CID 58036201) has the molecular formula C36H24BN4Pt and a molecular weight of 718.51 g/mol.

Molecular Properties

Compound NameCID 58036201
PubChem CID58036201
Molecular FormulaC36H24BN4Pt
Molecular Weight718.51 g/mol
Exact Mass718.17
IUPAC Name—
SMILES[B]1N(c2ccc(-c3cccc4ccccc34)cn2)c2ccccc2N1c1ccc(-c2cccc3ccccc23)cn1.[Pt]
InChIInChI=1S/C36H24BN4.Pt/c1-3-13-29-25(9-1)11-7-15-31(29)27-19-21-35(38-23-27)40-33-17-5-6-18-34(33)41(37-40)36-22-20-28(24-39-36)32-16-8-12-26-10-2-4-14-30(26)32;/h1-24H;
InChIKeyAXXYDIPXDZCHAE-UHFFFAOYSA-N
XLogP8.94
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.51
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 58036202
CID 58036473
CID 58036473
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1-[4-[3-(4-naphthalen-1-ylphenyl)phenyl]phenyl]naphthalene
CID 10983707
4-naphthalen-1-yl-1-propan-2-ylpyrazole
CID 97034287
ethane;1-(4-ethylphenyl)naphthalene
CID 143262541
1-methyl-4-naphthalen-1-ylpyrazole
CID 97034296
5-naphthalen-1-yl-1,3-thiazol-2-amine
CID 17015170
12-[5-(2,3-diphenylquinoxalin-5-yl)-2-pyridinyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 154952318
bis(1-naphthalen-1-ylnaphthalene);phosphane
CID 175426418
tetrakis(1-naphthalen-1-ylnaphthalene);tetrahydrochloride
CID 173126408

Frequently Asked Questions

What is the IUPAC name of CID 58036201?
The IUPAC name of CID 58036201 (CID 58036201) is not available.
What is the SMILES notation for CID 58036201?
The canonical SMILES for CID 58036201 is [B]1N(c2ccc(-c3cccc4ccccc34)cn2)c2ccccc2N1c1ccc(-c2cccc3ccccc23)cn1.[Pt].
What is the InChIKey of CID 58036201?
The InChIKey is AXXYDIPXDZCHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24BN4.Pt/c1-3-13-29-25(9-1)11-7-15-31(29)27-19-21-35(38-23-27)40-33-17-5-6-18-34(33)41(37-40)36-22-20-28(24-39-36)32-16-8-12-26-10-2-4-14-30(26)32;/h1-24H;.
What are the key properties of CID 58036201?
CID 58036201 has a molecular weight of 718.51 g/mol, XLogP of 8.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58036201 is sourced from PubChem (CID 58036201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).