CID 153495443

C31H20BN5Pt — CID 153495443

IUPAC—
SMILESCn1ccnc1-c1[c-]c2c(cc1)-c1ccccc1B1c3ccccc3-c3ccc(-n4cccn4)[c-]c3N12.[Pt+2]
InChIInChI=1S/C31H20BN5.Pt/c1-35-18-16-33-31(35)21-11-13-25-23-7-2-4-9-27(23)32-28-10-5-3-8-24(28)26-14-12-22(36-17-6-15-34-36)20-30(26)37(32)29(25)19-21;/h2-18H,1H3;/q-2;+2
InChIKeyHEXBZIDMCLJXMI-UHFFFAOYSA-N
MW668.43 g/mol
LogP4.78
Rot. Bonds2

About CID 153495443

CID 153495443 (PubChem CID 153495443) has the molecular formula C31H20BN5Pt and a molecular weight of 668.43 g/mol.

Molecular Properties

Compound NameCID 153495443
PubChem CID153495443
Molecular FormulaC31H20BN5Pt
Molecular Weight668.43 g/mol
Exact Mass668.15
IUPAC Name—
SMILESCn1ccnc1-c1[c-]c2c(cc1)-c1ccccc1B1c3ccccc3-c3ccc(-n4cccn4)[c-]c3N12.[Pt+2]
InChIInChI=1S/C31H20BN5.Pt/c1-35-18-16-33-31(35)21-11-13-25-23-7-2-4-9-27(23)32-28-10-5-3-8-24(28)26-14-12-22(36-17-6-15-34-36)20-30(26)37(32)29(25)19-21;/h2-18H,1H3;/q-2;+2
InChIKeyHEXBZIDMCLJXMI-UHFFFAOYSA-N
XLogP4.78
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.43
LogP ≤ 54.78
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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Frequently Asked Questions

What is the IUPAC name of CID 153495443?
The IUPAC name of CID 153495443 (CID 153495443) is not available.
What is the SMILES notation for CID 153495443?
The canonical SMILES for CID 153495443 is Cn1ccnc1-c1[c-]c2c(cc1)-c1ccccc1B1c3ccccc3-c3ccc(-n4cccn4)[c-]c3N12.[Pt+2].
What is the InChIKey of CID 153495443?
The InChIKey is HEXBZIDMCLJXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20BN5.Pt/c1-35-18-16-33-31(35)21-11-13-25-23-7-2-4-9-27(23)32-28-10-5-3-8-24(28)26-14-12-22(36-17-6-15-34-36)20-30(26)37(32)29(25)19-21;/h2-18H,1H3;/q-2;+2.
What are the key properties of CID 153495443?
CID 153495443 has a molecular weight of 668.43 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153495443 is sourced from PubChem (CID 153495443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).