CID 158227435

C268H200N37OPt9-9 — CID 158227435

IUPAC—
SMILESCN1C=CN(c2[c-]c3c(cc2)CCc2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)[CH-]1.CN1C=NN(c2[c-]c3c(cc2)CCc2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)[CH-]1.CN1[CH-]N(c2[c-]c3c(cc2)CCc2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)C=N1.Cc1cc(C)n(-c2[c-]c3c(cc2)CCc2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)n1.Cn1ccnc1-c1[c-]c2c(cc1)CCc1ccccc1N2c1[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(-c3nccn3-c3ccccc3)ccc2CCc2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3ncco3)ccc2CCc2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-n3cc(-c4ccccc4)cn3)ccc2CCc2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-n3cccn3)ccc2CCc2ccccc21
InChIInChI=1S/2C34H24N4.C30H24N4.C29H23N4.C29H22N4.2C28H22N5.C28H20N4.C28H19N3O.9Pt/c1-2-11-29(12-3-1)37-22-21-36-34(37)28-19-18-26-17-16-25-9-4-5-15-32(25)38(33(26)24-28)30-13-8-10-27(23-30)31-14-6-7-20-35-31;1-2-9-25(10-3-1)29-23-36-37(24-29)30-19-18-27-17-16-26-11-4-5-15-33(26)38(34(27)22-30)31-13-8-12-28(21-31)32-14-6-7-20-35-32;1-21-18-22(2)34(32-21)27-16-15-24-14-13-23-8-3-4-12-29(23)33(30(24)20-27)26-10-7-9-25(19-26)28-11-5-6-17-31-28;1-31-17-18-32(21-31)25-15-14-23-13-12-22-7-2-3-11-28(22)33(29(23)20-25)26-9-6-8-24(19-26)27-10-4-5-16-30-27;1-32-18-17-31-29(32)24-15-14-22-13-12-21-7-2-3-11-27(21)33(28(22)20-24)25-9-6-8-23(19-25)26-10-4-5-16-30-26;1-31-20-32(19-30-31)24-15-14-22-13-12-21-7-2-3-11-27(21)33(28(22)18-24)25-9-6-8-23(17-25)26-10-4-5-16-29-26;1-31-19-30-32(20-31)24-15-14-22-13-12-21-7-2-3-11-27(21)33(28(22)18-24)25-9-6-8-23(17-25)26-10-4-5-16-29-26;1-2-11-27-21(7-1)12-13-22-14-15-24(31-18-6-17-30-31)20-28(22)32(27)25-9-5-8-23(19-25)26-10-3-4-16-29-26;1-2-10-26-20(6-1)11-12-21-13-14-23(28-30-16-17-32-28)19-27(21)31(26)24-8-5-7-22(18-24)25-9-3-4-15-29-25;;;;;;;;;/h1-15,18-22H,16-17H2;1-15,18-20,23-24H,16-17H2;3-12,15-18H,13-14H2,1-2H3;2-11,14-18,21H,12-13H2,1H3;2-11,14-18H,12-13H2,1H3;2*2-11,14-16,19-20H,12-13H2,1H3;1-11,14-18H,12-13H2;1-10,13-17H,11-12H2;;;;;;;;;/q3*-2;-3;-2;2*-3;2*-2;;;;6*+2
InChIKeyHFJQBVREIBWLJM-UHFFFAOYSA-N
MW5710.51 g/mol
LogP58.95
Rot. Bonds29

About CID 158227435

CID 158227435 (PubChem CID 158227435) has the molecular formula C268H200N37OPt9-9 and a molecular weight of 5710.51 g/mol.

Molecular Properties

Compound NameCID 158227435
PubChem CID158227435
Molecular FormulaC268H200N37OPt9-9
Molecular Weight5710.51 g/mol
Exact Mass5706.36
IUPAC Name—
SMILESCN1C=CN(c2[c-]c3c(cc2)CCc2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)[CH-]1.CN1C=NN(c2[c-]c3c(cc2)CCc2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)[CH-]1.CN1[CH-]N(c2[c-]c3c(cc2)CCc2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)C=N1.Cc1cc(C)n(-c2[c-]c3c(cc2)CCc2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)n1.Cn1ccnc1-c1[c-]c2c(cc1)CCc1ccccc1N2c1[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(-c3nccn3-c3ccccc3)ccc2CCc2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3ncco3)ccc2CCc2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-n3cc(-c4ccccc4)cn3)ccc2CCc2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-n3cccn3)ccc2CCc2ccccc21
InChIInChI=1S/2C34H24N4.C30H24N4.C29H23N4.C29H22N4.2C28H22N5.C28H20N4.C28H19N3O.9Pt/c1-2-11-29(12-3-1)37-22-21-36-34(37)28-19-18-26-17-16-25-9-4-5-15-32(25)38(33(26)24-28)30-13-8-10-27(23-30)31-14-6-7-20-35-31;1-2-9-25(10-3-1)29-23-36-37(24-29)30-19-18-27-17-16-26-11-4-5-15-33(26)38(34(27)22-30)31-13-8-12-28(21-31)32-14-6-7-20-35-32;1-21-18-22(2)34(32-21)27-16-15-24-14-13-23-8-3-4-12-29(23)33(30(24)20-27)26-10-7-9-25(19-26)28-11-5-6-17-31-28;1-31-17-18-32(21-31)25-15-14-23-13-12-22-7-2-3-11-28(22)33(29(23)20-25)26-9-6-8-24(19-26)27-10-4-5-16-30-27;1-32-18-17-31-29(32)24-15-14-22-13-12-21-7-2-3-11-27(21)33(28(22)20-24)25-9-6-8-23(19-25)26-10-4-5-16-30-26;1-31-20-32(19-30-31)24-15-14-22-13-12-21-7-2-3-11-27(21)33(28(22)18-24)25-9-6-8-23(17-25)26-10-4-5-16-29-26;1-31-19-30-32(20-31)24-15-14-22-13-12-21-7-2-3-11-27(21)33(28(22)18-24)25-9-6-8-23(17-25)26-10-4-5-16-29-26;1-2-11-27-21(7-1)12-13-22-14-15-24(31-18-6-17-30-31)20-28(22)32(27)25-9-5-8-23(19-25)26-10-3-4-16-29-26;1-2-10-26-20(6-1)11-12-21-13-14-23(28-30-16-17-32-28)19-27(21)31(26)24-8-5-7-22(18-24)25-9-3-4-15-29-25;;;;;;;;;/h1-15,18-22H,16-17H2;1-15,18-20,23-24H,16-17H2;3-12,15-18H,13-14H2,1-2H3;2-11,14-18,21H,12-13H2,1H3;2-11,14-18H,12-13H2,1H3;2*2-11,14-16,19-20H,12-13H2,1H3;1-11,14-18H,12-13H2;1-10,13-17H,11-12H2;;;;;;;;;/q3*-2;-3;-2;2*-3;2*-2;;;;6*+2
InChIKeyHFJQBVREIBWLJM-UHFFFAOYSA-N
XLogP58.95
TPSA304.46 Ų
H-Bond Donors
H-Bond Acceptors38
Rotatable Bonds29
Heavy Atoms315
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005710.51
LogP ≤ 558.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1038

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Frequently Asked Questions

What is the IUPAC name of CID 158227435?
The IUPAC name of CID 158227435 (CID 158227435) is not available.
What is the SMILES notation for CID 158227435?
The canonical SMILES for CID 158227435 is CN1C=CN(c2[c-]c3c(cc2)CCc2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)[CH-]1.CN1C=NN(c2[c-]c3c(cc2)CCc2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)[CH-]1.CN1[CH-]N(c2[c-]c3c(cc2)CCc2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)C=N1.Cc1cc(C)n(-c2[c-]c3c(cc2)CCc2ccccc2N3c2[c-]c(-c3ccccn3)ccc2)n1.Cn1ccnc1-c1[c-]c2c(cc1)CCc1ccccc1N2c1[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(-c3nccn3-c3ccccc3)ccc2CCc2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-c3ncco3)ccc2CCc2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-n3cc(-c4ccccc4)cn3)ccc2CCc2ccccc21.[c-]1c(-c2ccccn2)cccc1N1c2[c-]c(-n3cccn3)ccc2CCc2ccccc21.
What is the InChIKey of CID 158227435?
The InChIKey is HFJQBVREIBWLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H24N4.C30H24N4.C29H23N4.C29H22N4.2C28H22N5.C28H20N4.C28H19N3O.9Pt/c1-2-11-29(12-3-1)37-22-21-36-34(37)28-19-18-26-17-16-25-9-4-5-15-32(25)38(33(26)24-28)30-13-8-10-27(23-30)31-14-6-7-20-35-31;1-2-9-25(10-3-1)29-23-36-37(24-29)30-19-18-27-17-16-26-11-4-5-15-33(26)38(34(27)22-30)31-13-8-12-28(21-31)32-14-6-7-20-35-32;1-21-18-22(2)34(32-21)27-16-15-24-14-13-23-8-3-4-12-29(23)33(30(24)20-27)26-10-7-9-25(19-26)28-11-5-6-17-31-28;1-31-17-18-32(21-31)25-15-14-23-13-12-22-7-2-3-11-28(22)33(29(23)20-25)26-9-6-8-24(19-26)27-10-4-5-16-30-27;1-32-18-17-31-29(32)24-15-14-22-13-12-21-7-2-3-11-27(21)33(28(22)20-24)25-9-6-8-23(19-25)26-10-4-5-16-30-26;1-31-20-32(19-30-31)24-15-14-22-13-12-21-7-2-3-11-27(21)33(28(22)18-24)25-9-6-8-23(17-25)26-10-4-5-16-29-26;1-31-19-30-32(20-31)24-15-14-22-13-12-21-7-2-3-11-27(21)33(28(22)18-24)25-9-6-8-23(17-25)26-10-4-5-16-29-26;1-2-11-27-21(7-1)12-13-22-14-15-24(31-18-6-17-30-31)20-28(22)32(27)25-9-5-8-23(19-25)26-10-3-4-16-29-26;1-2-10-26-20(6-1)11-12-21-13-14-23(28-30-16-17-32-28)19-27(21)31(26)24-8-5-7-22(18-24)25-9-3-4-15-29-25;;;;;;;;;/h1-15,18-22H,16-17H2;1-15,18-20,23-24H,16-17H2;3-12,15-18H,13-14H2,1-2H3;2-11,14-18,21H,12-13H2,1H3;2-11,14-18H,12-13H2,1H3;2*2-11,14-16,19-20H,12-13H2,1H3;1-11,14-18H,12-13H2;1-10,13-17H,11-12H2;;;;;;;;;/q3*-2;-3;-2;2*-3;2*-2;;;;6*+2.
What are the key properties of CID 158227435?
CID 158227435 has a molecular weight of 5710.51 g/mol, XLogP of 58.95, 29 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158227435 is sourced from PubChem (CID 158227435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).