CID 158646308

C45H30B4N4O2Pt — CID 158646308

IUPAC—
SMILES[B]B([B])[B].[Pt+2].[c-]1cc2oc3ccccc3c2cc1-n1ccc(C(Cc2ccccc2)(Cc2ccccc2)c2ccn(-c3[c-]cc4oc5ccccc5c4c3)n2)n1
InChIInChI=1S/C45H30N4O2.B4.Pt/c1-3-11-31(12-4-1)29-45(30-32-13-5-2-6-14-32,43-23-25-48(46-43)33-19-21-41-37(27-33)35-15-7-9-17-39(35)50-41)44-24-26-49(47-44)34-20-22-42-38(28-34)36-16-8-10-18-40(36)51-42;1-4(2)3;/h1-18,21-28H,29-30H2;;/q-2;;+2
InChIKeyMPKOVQMDXIIXIF-UHFFFAOYSA-N
MW897.09 g/mol
LogP8.70
Rot. Bonds8

About CID 158646308

CID 158646308 (PubChem CID 158646308) has the molecular formula C45H30B4N4O2Pt and a molecular weight of 897.09 g/mol.

Molecular Properties

Compound NameCID 158646308
PubChem CID158646308
Molecular FormulaC45H30B4N4O2Pt
Molecular Weight897.09 g/mol
Exact Mass897.24
IUPAC Name—
SMILES[B]B([B])[B].[Pt+2].[c-]1cc2oc3ccccc3c2cc1-n1ccc(C(Cc2ccccc2)(Cc2ccccc2)c2ccn(-c3[c-]cc4oc5ccccc5c4c3)n2)n1
InChIInChI=1S/C45H30N4O2.B4.Pt/c1-3-11-31(12-4-1)29-45(30-32-13-5-2-6-14-32,43-23-25-48(46-43)33-19-21-41-37(27-33)35-15-7-9-17-39(35)50-41)44-24-26-49(47-44)34-20-22-42-38(28-34)36-16-8-10-18-40(36)51-42;1-4(2)3;/h1-18,21-28H,29-30H2;;/q-2;;+2
InChIKeyMPKOVQMDXIIXIF-UHFFFAOYSA-N
XLogP8.70
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.09
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 158646308?
The IUPAC name of CID 158646308 (CID 158646308) is not available.
What is the SMILES notation for CID 158646308?
The canonical SMILES for CID 158646308 is [B]B([B])[B].[Pt+2].[c-]1cc2oc3ccccc3c2cc1-n1ccc(C(Cc2ccccc2)(Cc2ccccc2)c2ccn(-c3[c-]cc4oc5ccccc5c4c3)n2)n1.
What is the InChIKey of CID 158646308?
The InChIKey is MPKOVQMDXIIXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4O2.B4.Pt/c1-3-11-31(12-4-1)29-45(30-32-13-5-2-6-14-32,43-23-25-48(46-43)33-19-21-41-37(27-33)35-15-7-9-17-39(35)50-41)44-24-26-49(47-44)34-20-22-42-38(28-34)36-16-8-10-18-40(36)51-42;1-4(2)3;/h1-18,21-28H,29-30H2;;/q-2;;+2.
What are the key properties of CID 158646308?
CID 158646308 has a molecular weight of 897.09 g/mol, XLogP of 8.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158646308 is sourced from PubChem (CID 158646308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).