CID 163585877

C128H84N18Pt4-6 — CID 163585877

IUPAC—
SMILESCN1C=CN(c2[c-]c3c(cc2)-c2ccncc2-c2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)[CH-]1.CN1C=CN(c2[c-]c3c(cc2)-c2ccncc2-c2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)[CH-]1.[Pt+2].[Pt+2].[Pt].[Pt].[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(C3=NC=CC3)ccc2-c2ccncc2-c2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(C3=NC=CC3)ccc2-c2ccncc2-c2ccccc21
InChIInChI=1S/2C32H22N5.2C32H20N4.4Pt/c2*1-35-17-18-36(22-35)24-12-13-28-26-14-16-33-21-29(26)27-9-2-3-11-31(27)37(32(28)20-24)25-8-6-7-23(19-25)30-10-4-5-15-34-30;2*1-2-12-31-26(9-1)28-21-33-18-15-25(28)27-14-13-23(30-11-6-17-35-30)20-32(27)36(31)24-8-5-7-22(19-24)29-10-3-4-16-34-29;;;;/h2*2-18,21-22H,1H3;2*1-10,12-18,21H,11H2;;;;/q2*-3;2*-2;;;2*+2
InChIKeyJVJBNECOSGSJFA-UHFFFAOYSA-N
MW2654.52 g/mol
LogP29.53
Rot. Bonds12

About CID 163585877

CID 163585877 (PubChem CID 163585877) has the molecular formula C128H84N18Pt4-6 and a molecular weight of 2654.52 g/mol.

Molecular Properties

Compound NameCID 163585877
PubChem CID163585877
Molecular FormulaC128H84N18Pt4-6
Molecular Weight2654.52 g/mol
Exact Mass2652.58
IUPAC Name—
SMILESCN1C=CN(c2[c-]c3c(cc2)-c2ccncc2-c2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)[CH-]1.CN1C=CN(c2[c-]c3c(cc2)-c2ccncc2-c2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)[CH-]1.[Pt+2].[Pt+2].[Pt].[Pt].[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(C3=NC=CC3)ccc2-c2ccncc2-c2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(C3=NC=CC3)ccc2-c2ccncc2-c2ccccc21
InChIInChI=1S/2C32H22N5.2C32H20N4.4Pt/c2*1-35-17-18-36(22-35)24-12-13-28-26-14-16-33-21-29(26)27-9-2-3-11-31(27)37(32(28)20-24)25-8-6-7-23(19-25)30-10-4-5-15-34-30;2*1-2-12-31-26(9-1)28-21-33-18-15-25(28)27-14-13-23(30-11-6-17-35-30)20-32(27)36(31)24-8-5-7-22(19-24)29-10-3-4-16-34-29;;;;/h2*2-18,21-22H,1H3;2*1-10,12-18,21H,11H2;;;;/q2*-3;2*-2;;;2*+2
InChIKeyJVJBNECOSGSJFA-UHFFFAOYSA-N
XLogP29.53
TPSA153.76 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002654.52
LogP ≤ 529.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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bis(5-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-5-pyrazol-1-id-3-ylindeno[1,2-c]pyridine);platinum
CID 155609561
9-(3,5-dimethylpyrazol-1-yl)-11-(3-pyridin-2-ylbenzene-2-id-1-yl)-6,10-dihydrobenzo[c][1,5]benzoxazepin-10-ide;9-(3H-indol-2-yl)-11-(3-pyridin-2-ylbenzene-2-id-1-yl)-6,10-dihydrobenzo[c][1,5]benzoxazepin-10-ide;9-(1-methylimidazol-2-yl)-11-(3-pyridin-2-ylbenzene-2-id-1-yl)-6,10-dihydrobenzo[c][1,5]benzoxazepin-10-ide;9-(4-methylpyrazol-1-yl)-11-(3-pyridin-2-ylbenzene-2-id-1-yl)-6,10-dihydrobenzo[c][1,5]benzoxazepin-10-ide;pentakis(platinum(2+));9-pyrazol-1-yl-11-(3-pyridin-2-ylbenzene-2-id-1-yl)-6,10-dihydrobenzo[c][1,5]benzoxazepin-10-ide
CID 163665950

Frequently Asked Questions

What is the IUPAC name of CID 163585877?
The IUPAC name of CID 163585877 (CID 163585877) is not available.
What is the SMILES notation for CID 163585877?
The canonical SMILES for CID 163585877 is CN1C=CN(c2[c-]c3c(cc2)-c2ccncc2-c2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)[CH-]1.CN1C=CN(c2[c-]c3c(cc2)-c2ccncc2-c2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)[CH-]1.[Pt+2].[Pt+2].[Pt].[Pt].[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(C3=NC=CC3)ccc2-c2ccncc2-c2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(C3=NC=CC3)ccc2-c2ccncc2-c2ccccc21.
What is the InChIKey of CID 163585877?
The InChIKey is JVJBNECOSGSJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H22N5.2C32H20N4.4Pt/c2*1-35-17-18-36(22-35)24-12-13-28-26-14-16-33-21-29(26)27-9-2-3-11-31(27)37(32(28)20-24)25-8-6-7-23(19-25)30-10-4-5-15-34-30;2*1-2-12-31-26(9-1)28-21-33-18-15-25(28)27-14-13-23(30-11-6-17-35-30)20-32(27)36(31)24-8-5-7-22(19-24)29-10-3-4-16-34-29;;;;/h2*2-18,21-22H,1H3;2*1-10,12-18,21H,11H2;;;;/q2*-3;2*-2;;;2*+2.
What are the key properties of CID 163585877?
CID 163585877 has a molecular weight of 2654.52 g/mol, XLogP of 29.53, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163585877 is sourced from PubChem (CID 163585877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).