CID 158470733

C258H177N34O10Pt9S-9 — CID 158470733

IUPAC—
SMILESCN1C=CN(c2[c-]c3c(cc2)OCc2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)[CH-]1.CN1C=NN(c2[c-]c3c(cc2)OCc2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)[CH-]1.CN1[CH-]N(c2[c-]c3c(cc2)OCc2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)C=N1.Cn1ccnc1-c1[c-]c2c(cc1)OCc1ccccc1N2c1[c-]c(-c2ccccn2)ccc1.Cn1ccnc1-c1[c-]c2c(cc1)OCc1ccccc1N2c1[c-]c(-c2ccccn2)ccc1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[Pt].[Pt].[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3cc4ccccc4cn3)ccc2COc2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3nccc4ccccc34)ccc2COc2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3ncco3)ccc2OCc2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3nccs3)ccc2OCc2ccccc21
InChIInChI=1S/2C33H21N3O.C28H21N4O.2C28H20N4O.2C27H20N5O.C27H17N3O2.C27H17N3OS.9Pt/c1-2-11-28-23(8-1)17-19-35-33(28)25-15-16-26-22-37-32-14-4-3-13-30(32)36(31(26)21-25)27-10-7-9-24(20-27)29-12-5-6-18-34-29;1-2-9-26-21-35-30(19-23(26)8-1)25-15-16-27-22-37-33-14-4-3-13-31(33)36(32(27)20-25)28-11-7-10-24(18-28)29-12-5-6-17-34-29;1-30-15-16-31(20-30)23-12-13-28-27(18-23)32(26-11-3-2-7-22(26)19-33-28)24-9-6-8-21(17-24)25-10-4-5-14-29-25;2*1-31-16-15-30-28(31)21-12-13-27-26(18-21)32(25-11-3-2-7-22(25)19-33-27)23-9-6-8-20(17-23)24-10-4-5-14-29-24;1-30-19-31(18-29-30)22-12-13-27-26(16-22)32(25-11-3-2-7-21(25)17-33-27)23-9-6-8-20(15-23)24-10-4-5-14-28-24;1-30-18-29-31(19-30)22-12-13-27-26(16-22)32(25-11-3-2-7-21(25)17-33-27)23-9-6-8-20(15-23)24-10-4-5-14-28-24;1-2-10-24-21(6-1)18-32-26-12-11-20(27-29-14-15-31-27)17-25(26)30(24)22-8-5-7-19(16-22)23-9-3-4-13-28-23;1-2-10-24-21(6-1)18-31-26-12-11-20(27-29-14-15-32-27)17-25(26)30(24)22-8-5-7-19(16-22)23-9-3-4-13-28-23;;;;;;;;;/h1-19H,22H2;1-17,19,21H,22H2;2-16,20H,19H2,1H3;2*2-16H,19H2,1H3;2*2-14,18-19H,17H2,1H3;2*1-15H,18H2;;;;;;;;;/q2*-2;-3;2*-2;2*-3;2*-2;;;;6*+2
InChIKeyNHTRGWGZMMZREN-UHFFFAOYSA-N
MW5701.25 g/mol
LogP58.36
Rot. Bonds27

About CID 158470733

CID 158470733 (PubChem CID 158470733) has the molecular formula C258H177N34O10Pt9S-9 and a molecular weight of 5701.25 g/mol.

Molecular Properties

Compound NameCID 158470733
PubChem CID158470733
Molecular FormulaC258H177N34O10Pt9S-9
Molecular Weight5701.25 g/mol
Exact Mass5697.10
IUPAC Name—
SMILESCN1C=CN(c2[c-]c3c(cc2)OCc2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)[CH-]1.CN1C=NN(c2[c-]c3c(cc2)OCc2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)[CH-]1.CN1[CH-]N(c2[c-]c3c(cc2)OCc2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)C=N1.Cn1ccnc1-c1[c-]c2c(cc1)OCc1ccccc1N2c1[c-]c(-c2ccccn2)ccc1.Cn1ccnc1-c1[c-]c2c(cc1)OCc1ccccc1N2c1[c-]c(-c2ccccn2)ccc1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[Pt].[Pt].[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3cc4ccccc4cn3)ccc2COc2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3nccc4ccccc34)ccc2COc2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3ncco3)ccc2OCc2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3nccs3)ccc2OCc2ccccc21
InChIInChI=1S/2C33H21N3O.C28H21N4O.2C28H20N4O.2C27H20N5O.C27H17N3O2.C27H17N3OS.9Pt/c1-2-11-28-23(8-1)17-19-35-33(28)25-15-16-26-22-37-32-14-4-3-13-30(32)36(31(26)21-25)27-10-7-9-24(20-27)29-12-5-6-18-34-29;1-2-9-26-21-35-30(19-23(26)8-1)25-15-16-27-22-37-33-14-4-3-13-31(33)36(32(27)20-25)28-11-7-10-24(18-28)29-12-5-6-17-34-29;1-30-15-16-31(20-30)23-12-13-28-27(18-23)32(26-11-3-2-7-22(26)19-33-28)24-9-6-8-21(17-24)25-10-4-5-14-29-25;2*1-31-16-15-30-28(31)21-12-13-27-26(18-21)32(25-11-3-2-7-22(25)19-33-27)23-9-6-8-20(17-23)24-10-4-5-14-29-24;1-30-19-31(18-29-30)22-12-13-27-26(16-22)32(25-11-3-2-7-21(25)17-33-27)23-9-6-8-20(15-23)24-10-4-5-14-28-24;1-30-18-29-31(19-30)22-12-13-27-26(16-22)32(25-11-3-2-7-21(25)17-33-27)23-9-6-8-20(15-23)24-10-4-5-14-28-24;1-2-10-24-21(6-1)18-32-26-12-11-20(27-29-14-15-31-27)17-25(26)30(24)22-8-5-7-19(16-22)23-9-3-4-13-28-23;1-2-10-24-21(6-1)18-31-26-12-11-20(27-29-14-15-32-27)17-25(26)30(24)22-8-5-7-19(16-22)23-9-3-4-13-28-23;;;;;;;;;/h1-19H,22H2;1-17,19,21H,22H2;2-16,20H,19H2,1H3;2*2-16H,19H2,1H3;2*2-14,18-19H,17H2,1H3;2*1-15H,18H2;;;;;;;;;/q2*-2;-3;2*-2;2*-3;2*-2;;;;6*+2
InChIKeyNHTRGWGZMMZREN-UHFFFAOYSA-N
XLogP58.36
TPSA372.74 Ų
H-Bond Donors
H-Bond Acceptors45
Rotatable Bonds27
Heavy Atoms312
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005701.25
LogP ≤ 558.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1045

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Frequently Asked Questions

What is the IUPAC name of CID 158470733?
The IUPAC name of CID 158470733 (CID 158470733) is not available.
What is the SMILES notation for CID 158470733?
The canonical SMILES for CID 158470733 is CN1C=CN(c2[c-]c3c(cc2)OCc2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)[CH-]1.CN1C=NN(c2[c-]c3c(cc2)OCc2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)[CH-]1.CN1[CH-]N(c2[c-]c3c(cc2)OCc2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)C=N1.Cn1ccnc1-c1[c-]c2c(cc1)OCc1ccccc1N2c1[c-]c(-c2ccccn2)ccc1.Cn1ccnc1-c1[c-]c2c(cc1)OCc1ccccc1N2c1[c-]c(-c2ccccn2)ccc1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[Pt].[Pt].[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3cc4ccccc4cn3)ccc2COc2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3nccc4ccccc34)ccc2COc2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3ncco3)ccc2OCc2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3nccs3)ccc2OCc2ccccc21.
What is the InChIKey of CID 158470733?
The InChIKey is NHTRGWGZMMZREN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H21N3O.C28H21N4O.2C28H20N4O.2C27H20N5O.C27H17N3O2.C27H17N3OS.9Pt/c1-2-11-28-23(8-1)17-19-35-33(28)25-15-16-26-22-37-32-14-4-3-13-30(32)36(31(26)21-25)27-10-7-9-24(20-27)29-12-5-6-18-34-29;1-2-9-26-21-35-30(19-23(26)8-1)25-15-16-27-22-37-33-14-4-3-13-31(33)36(32(27)20-25)28-11-7-10-24(18-28)29-12-5-6-17-34-29;1-30-15-16-31(20-30)23-12-13-28-27(18-23)32(26-11-3-2-7-22(26)19-33-28)24-9-6-8-21(17-24)25-10-4-5-14-29-25;2*1-31-16-15-30-28(31)21-12-13-27-26(18-21)32(25-11-3-2-7-22(25)19-33-27)23-9-6-8-20(17-23)24-10-4-5-14-29-24;1-30-19-31(18-29-30)22-12-13-27-26(16-22)32(25-11-3-2-7-21(25)17-33-27)23-9-6-8-20(15-23)24-10-4-5-14-28-24;1-30-18-29-31(19-30)22-12-13-27-26(16-22)32(25-11-3-2-7-21(25)17-33-27)23-9-6-8-20(15-23)24-10-4-5-14-28-24;1-2-10-24-21(6-1)18-32-26-12-11-20(27-29-14-15-31-27)17-25(26)30(24)22-8-5-7-19(16-22)23-9-3-4-13-28-23;1-2-10-24-21(6-1)18-31-26-12-11-20(27-29-14-15-32-27)17-25(26)30(24)22-8-5-7-19(16-22)23-9-3-4-13-28-23;;;;;;;;;/h1-19H,22H2;1-17,19,21H,22H2;2-16,20H,19H2,1H3;2*2-16H,19H2,1H3;2*2-14,18-19H,17H2,1H3;2*1-15H,18H2;;;;;;;;;/q2*-2;-3;2*-2;2*-3;2*-2;;;;6*+2.
What are the key properties of CID 158470733?
CID 158470733 has a molecular weight of 5701.25 g/mol, XLogP of 58.36, 27 rotatable bonds, 0 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158470733 is sourced from PubChem (CID 158470733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).