CID 158979585

C198H122N28OPt6S-6 — CID 158979585

IUPAC—
SMILESCN1C=NN(c2[c-]c3c(cc2)-c2ncccc2-c2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)[CH-]1.CN1[CH-]N(c2[c-]c3c(cc2)-c2ncccc2-c2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)C=N1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[Pt].[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3cc4ccccc4cn3)ccc2-c2cccnc2-c2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3nccc4ccccc34)ccc2-c2cccnc2-c2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3ncco3)ccc2-c2ncccc2-c2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3nccs3)ccc2-c2ncccc2-c2ccccc21
InChIInChI=1S/2C37H22N4.2C31H21N6.C31H18N4O.C31H18N4S.6Pt/c1-2-12-29-25(9-1)19-22-40-36(29)27-17-18-30-31-14-8-21-39-37(31)32-13-3-4-16-34(32)41(35(30)24-27)28-11-7-10-26(23-28)33-15-5-6-20-38-33;1-2-10-28-24-40-34(22-25(28)9-1)27-17-18-30-31-14-8-20-39-37(31)32-13-3-4-16-35(32)41(36(30)23-27)29-12-7-11-26(21-29)33-15-5-6-19-38-33;1-35-21-36(20-34-35)23-14-15-27-30(19-23)37(24-9-6-8-22(18-24)28-12-4-5-16-32-28)29-13-3-2-10-25(29)26-11-7-17-33-31(26)27;1-35-20-34-36(21-35)23-14-15-27-30(19-23)37(24-9-6-8-22(18-24)28-12-4-5-16-32-28)29-13-3-2-10-25(29)26-11-7-17-33-31(26)27;2*1-2-12-28-24(9-1)25-10-6-16-33-30(25)26-14-13-22(31-34-17-18-36-31)20-29(26)35(28)23-8-5-7-21(19-23)27-11-3-4-15-32-27;;;;;;/h1-22H;1-20,22,24H;2*2-17,20-21H,1H3;2*1-18H;;;;;;/q2*-2;2*-3;2*-2;;;4*+2
InChIKeyGOPWDZHZWWRETO-UHFFFAOYSA-N
MW4111.88 g/mol
LogP46.99
Rot. Bonds18

About CID 158979585

CID 158979585 (PubChem CID 158979585) has the molecular formula C198H122N28OPt6S-6 and a molecular weight of 4111.88 g/mol.

Molecular Properties

Compound NameCID 158979585
PubChem CID158979585
Molecular FormulaC198H122N28OPt6S-6
Molecular Weight4111.88 g/mol
Exact Mass4108.80
IUPAC Name—
SMILESCN1C=NN(c2[c-]c3c(cc2)-c2ncccc2-c2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)[CH-]1.CN1[CH-]N(c2[c-]c3c(cc2)-c2ncccc2-c2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)C=N1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[Pt].[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3cc4ccccc4cn3)ccc2-c2cccnc2-c2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3nccc4ccccc34)ccc2-c2cccnc2-c2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3ncco3)ccc2-c2ncccc2-c2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3nccs3)ccc2-c2ncccc2-c2ccccc21
InChIInChI=1S/2C37H22N4.2C31H21N6.C31H18N4O.C31H18N4S.6Pt/c1-2-12-29-25(9-1)19-22-40-36(29)27-17-18-30-31-14-8-21-39-37(31)32-13-3-4-16-34(32)41(35(30)24-27)28-11-7-10-26(23-28)33-15-5-6-20-38-33;1-2-10-28-24-40-34(22-25(28)9-1)27-17-18-30-31-14-8-20-39-37(31)32-13-3-4-16-35(32)41(36(30)23-27)29-12-7-11-26(21-29)33-15-5-6-19-38-33;1-35-21-36(20-34-35)23-14-15-27-30(19-23)37(24-9-6-8-22(18-24)28-12-4-5-16-32-28)29-13-3-2-10-25(29)26-11-7-17-33-31(26)27;1-35-20-34-36(21-35)23-14-15-27-30(19-23)37(24-9-6-8-22(18-24)28-12-4-5-16-32-28)29-13-3-2-10-25(29)26-11-7-17-33-31(26)27;2*1-2-12-28-24(9-1)25-10-6-16-33-30(25)26-14-13-22(31-34-17-18-36-31)20-29(26)35(28)23-8-5-7-21(19-23)27-11-3-4-15-32-27;;;;;;/h1-22H;1-20,22,24H;2*2-17,20-21H,1H3;2*1-18H;;;;;;/q2*-2;2*-3;2*-2;;;4*+2
InChIKeyGOPWDZHZWWRETO-UHFFFAOYSA-N
XLogP46.99
TPSA276.50 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds18
Heavy Atoms234
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004111.88
LogP ≤ 546.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158979585?
The IUPAC name of CID 158979585 (CID 158979585) is not available.
What is the SMILES notation for CID 158979585?
The canonical SMILES for CID 158979585 is CN1C=NN(c2[c-]c3c(cc2)-c2ncccc2-c2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)[CH-]1.CN1[CH-]N(c2[c-]c3c(cc2)-c2ncccc2-c2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)C=N1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[Pt].[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3cc4ccccc4cn3)ccc2-c2cccnc2-c2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3nccc4ccccc34)ccc2-c2cccnc2-c2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3ncco3)ccc2-c2ncccc2-c2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3nccs3)ccc2-c2ncccc2-c2ccccc21.
What is the InChIKey of CID 158979585?
The InChIKey is GOPWDZHZWWRETO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C37H22N4.2C31H21N6.C31H18N4O.C31H18N4S.6Pt/c1-2-12-29-25(9-1)19-22-40-36(29)27-17-18-30-31-14-8-21-39-37(31)32-13-3-4-16-34(32)41(35(30)24-27)28-11-7-10-26(23-28)33-15-5-6-20-38-33;1-2-10-28-24-40-34(22-25(28)9-1)27-17-18-30-31-14-8-20-39-37(31)32-13-3-4-16-35(32)41(36(30)23-27)29-12-7-11-26(21-29)33-15-5-6-19-38-33;1-35-21-36(20-34-35)23-14-15-27-30(19-23)37(24-9-6-8-22(18-24)28-12-4-5-16-32-28)29-13-3-2-10-25(29)26-11-7-17-33-31(26)27;1-35-20-34-36(21-35)23-14-15-27-30(19-23)37(24-9-6-8-22(18-24)28-12-4-5-16-32-28)29-13-3-2-10-25(29)26-11-7-17-33-31(26)27;2*1-2-12-28-24(9-1)25-10-6-16-33-30(25)26-14-13-22(31-34-17-18-36-31)20-29(26)35(28)23-8-5-7-21(19-23)27-11-3-4-15-32-27;;;;;;/h1-22H;1-20,22,24H;2*2-17,20-21H,1H3;2*1-18H;;;;;;/q2*-2;2*-3;2*-2;;;4*+2.
What are the key properties of CID 158979585?
CID 158979585 has a molecular weight of 4111.88 g/mol, XLogP of 46.99, 18 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158979585 is sourced from PubChem (CID 158979585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).