CID 159381316

C135H149N23O4Pt4 — CID 159381316

IUPAC—
SMILESCC(C)(C)Cc1ccc(-c2cccc(N(c3ccccc3)c3cccc(-c4[c-]nc(CC(C)(C)C)cc4)n3)n2)[c-]n1.CC(C)(C)Cc1n[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]nc(CC(C)(C)C)n4)n3)n2)n1.CCC(C)c1cccc(O)c1-c1nc(-c2ccccc2)nc(-c2nc(-c3ccccc3)nc(-c3c(O)cccc3C(C)CC)n2)n1.CCC(c1cc(-c2cccc(-c3cccc(-c4cc(C(CC)C(C)(C)C)ncc4O)n3)n2)c(O)cn1)C(C)(C)C.[Pt+2].[Pt+2].[Pt].[Pt]
InChIInChI=1S/C38H36N6O2.C36H37N5.C34H42N4O2.C27H34N8.4Pt/c1-5-23(3)27-19-13-21-29(45)31(27)35-39-33(25-15-9-7-10-16-25)41-37(43-35)38-42-34(26-17-11-8-12-18-26)40-36(44-38)32-28(24(4)6-2)20-14-22-30(32)46;1-35(2,3)22-28-20-18-26(24-37-28)31-14-10-16-33(39-31)41(30-12-8-7-9-13-30)34-17-11-15-32(40-34)27-19-21-29(38-25-27)23-36(4,5)6;1-9-23(33(3,4)5)29-17-21(31(39)19-35-29)25-13-11-15-27(37-25)28-16-12-14-26(38-28)22-18-30(36-20-32(22)40)24(10-2)34(6,7)8;1-25(2,3)15-21-28-17-34(32-21)23-13-9-11-19(30-23)27(7,8)20-12-10-14-24(31-20)35-18-29-22(33-35)16-26(4,5)6;;;;/h7-24,45-46H,5-6H2,1-4H3;7-21H,22-23H2,1-6H3;11-20,23-24,39-40H,9-10H2,1-8H3;9-14H,15-16H2,1-8H3;;;;/q;-2;;-2;;;2*+2
InChIKeyFDTKSSNTHVSGPI-UHFFFAOYSA-N
MW2938.15 g/mol
LogP31.17
Rot. Bonds29

About CID 159381316

CID 159381316 (PubChem CID 159381316) has the molecular formula C135H149N23O4Pt4 and a molecular weight of 2938.15 g/mol.

Molecular Properties

Compound NameCID 159381316
PubChem CID159381316
Molecular FormulaC135H149N23O4Pt4
Molecular Weight2938.15 g/mol
Exact Mass2936.08
IUPAC Name—
SMILESCC(C)(C)Cc1ccc(-c2cccc(N(c3ccccc3)c3cccc(-c4[c-]nc(CC(C)(C)C)cc4)n3)n2)[c-]n1.CC(C)(C)Cc1n[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]nc(CC(C)(C)C)n4)n3)n2)n1.CCC(C)c1cccc(O)c1-c1nc(-c2ccccc2)nc(-c2nc(-c3ccccc3)nc(-c3c(O)cccc3C(C)CC)n2)n1.CCC(c1cc(-c2cccc(-c3cccc(-c4cc(C(CC)C(C)(C)C)ncc4O)n3)n2)c(O)cn1)C(C)(C)C.[Pt+2].[Pt+2].[Pt].[Pt]
InChIInChI=1S/C38H36N6O2.C36H37N5.C34H42N4O2.C27H34N8.4Pt/c1-5-23(3)27-19-13-21-29(45)31(27)35-39-33(25-15-9-7-10-16-25)41-37(43-35)38-42-34(26-17-11-8-12-18-26)40-36(44-38)32-28(24(4)6-2)20-14-22-30(32)46;1-35(2,3)22-28-20-18-26(24-37-28)31-14-10-16-33(39-31)41(30-12-8-7-9-13-30)34-17-11-15-32(40-34)27-19-21-29(38-25-27)23-36(4,5)6;1-9-23(33(3,4)5)29-17-21(31(39)19-35-29)25-13-11-15-27(37-25)28-16-12-14-26(38-28)22-18-30(36-20-32(22)40)24(10-2)34(6,7)8;1-25(2,3)15-21-28-17-34(32-21)23-13-9-11-19(30-23)27(7,8)20-12-10-14-24(31-20)35-18-29-22(33-35)16-26(4,5)6;;;;/h7-24,45-46H,5-6H2,1-4H3;7-21H,22-23H2,1-6H3;11-20,23-24,39-40H,9-10H2,1-8H3;9-14H,15-16H2,1-8H3;;;;/q;-2;;-2;;;2*+2
InChIKeyFDTKSSNTHVSGPI-UHFFFAOYSA-N
XLogP31.17
TPSA351.82 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds29
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002938.15
LogP ≤ 531.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

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 159381316?
The IUPAC name of CID 159381316 (CID 159381316) is not available.
What is the SMILES notation for CID 159381316?
The canonical SMILES for CID 159381316 is CC(C)(C)Cc1ccc(-c2cccc(N(c3ccccc3)c3cccc(-c4[c-]nc(CC(C)(C)C)cc4)n3)n2)[c-]n1.CC(C)(C)Cc1n[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]nc(CC(C)(C)C)n4)n3)n2)n1.CCC(C)c1cccc(O)c1-c1nc(-c2ccccc2)nc(-c2nc(-c3ccccc3)nc(-c3c(O)cccc3C(C)CC)n2)n1.CCC(c1cc(-c2cccc(-c3cccc(-c4cc(C(CC)C(C)(C)C)ncc4O)n3)n2)c(O)cn1)C(C)(C)C.[Pt+2].[Pt+2].[Pt].[Pt].
What is the InChIKey of CID 159381316?
The InChIKey is FDTKSSNTHVSGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N6O2.C36H37N5.C34H42N4O2.C27H34N8.4Pt/c1-5-23(3)27-19-13-21-29(45)31(27)35-39-33(25-15-9-7-10-16-25)41-37(43-35)38-42-34(26-17-11-8-12-18-26)40-36(44-38)32-28(24(4)6-2)20-14-22-30(32)46;1-35(2,3)22-28-20-18-26(24-37-28)31-14-10-16-33(39-31)41(30-12-8-7-9-13-30)34-17-11-15-32(40-34)27-19-21-29(38-25-27)23-36(4,5)6;1-9-23(33(3,4)5)29-17-21(31(39)19-35-29)25-13-11-15-27(37-25)28-16-12-14-26(38-28)22-18-30(36-20-32(22)40)24(10-2)34(6,7)8;1-25(2,3)15-21-28-17-34(32-21)23-13-9-11-19(30-23)27(7,8)20-12-10-14-24(31-20)35-18-29-22(33-35)16-26(4,5)6;;;;/h7-24,45-46H,5-6H2,1-4H3;7-21H,22-23H2,1-6H3;11-20,23-24,39-40H,9-10H2,1-8H3;9-14H,15-16H2,1-8H3;;;;/q;-2;;-2;;;2*+2.
What are the key properties of CID 159381316?
CID 159381316 has a molecular weight of 2938.15 g/mol, XLogP of 31.17, 29 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159381316 is sourced from PubChem (CID 159381316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).