CID 172514256

C56H44N10Pt2-2 — CID 172514256

IUPAC—
SMILESCN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Pt+4].[Pt].[c-]1[n-]c(-c2ccccc2)n[n+]1-c1ccccc1.c1ccc(-c2n[n-]c(-c3ccccc3)n2)cc1
InChIInChI=1S/2C14H10N3.2C14H12N2.2Pt/c1-3-7-12(8-4-1)14-15-11-17(16-14)13-9-5-2-6-10-13;1-3-7-11(8-4-1)13-15-14(17-16-13)12-9-5-2-6-10-12;2*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;/h2*1-10H;2*2-7,9-11H,1H3;;/q2*-1;2*-2;;+4
InChIKeySEGXOZYQGIKZBF-UHFFFAOYSA-N
MW1247.19 g/mol
LogP10.93
Rot. Bonds6

About CID 172514256

CID 172514256 (PubChem CID 172514256) has the molecular formula C56H44N10Pt2-2 and a molecular weight of 1247.19 g/mol.

Molecular Properties

Compound NameCID 172514256
PubChem CID172514256
Molecular FormulaC56H44N10Pt2-2
Molecular Weight1247.19 g/mol
Exact Mass1246.31
IUPAC Name—
SMILESCN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Pt+4].[Pt].[c-]1[n-]c(-c2ccccc2)n[n+]1-c1ccccc1.c1ccc(-c2n[n-]c(-c3ccccc3)n2)cc1
InChIInChI=1S/2C14H10N3.2C14H12N2.2Pt/c1-3-7-12(8-4-1)14-15-11-17(16-14)13-9-5-2-6-10-13;1-3-7-11(8-4-1)13-15-14(17-16-13)12-9-5-2-6-10-12;2*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;/h2*1-10H;2*2-7,9-11H,1H3;;/q2*-1;2*-2;;+4
InChIKeySEGXOZYQGIKZBF-UHFFFAOYSA-N
XLogP10.93
TPSA83.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001247.19
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172514256?
The IUPAC name of CID 172514256 (CID 172514256) is not available.
What is the SMILES notation for CID 172514256?
The canonical SMILES for CID 172514256 is CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.[Pt+4].[Pt].[c-]1[n-]c(-c2ccccc2)n[n+]1-c1ccccc1.c1ccc(-c2n[n-]c(-c3ccccc3)n2)cc1.
What is the InChIKey of CID 172514256?
The InChIKey is SEGXOZYQGIKZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H10N3.2C14H12N2.2Pt/c1-3-7-12(8-4-1)14-15-11-17(16-14)13-9-5-2-6-10-13;1-3-7-11(8-4-1)13-15-14(17-16-13)12-9-5-2-6-10-12;2*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;/h2*1-10H;2*2-7,9-11H,1H3;;/q2*-1;2*-2;;+4.
What are the key properties of CID 172514256?
CID 172514256 has a molecular weight of 1247.19 g/mol, XLogP of 10.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172514256 is sourced from PubChem (CID 172514256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).