CID 159665226

C189H136N16Pt6 — CID 159665226

IUPAC—
SMILESC1=C/C2=C/c3cccc(n3)C3=CC=C/C(=C/c4cccc(n4)C(=C1)[N-]2)[N-]3.CC1(C)c2[c-]c(c3ccccc3c2)-c2cc3ccccc3c(n2)C(C)(C)c2nc(cc3ccccc23)-c2[c-]c1cc1ccccc21.CC1(C)c2[c-]c(ccc2)-c2ccc3ccc4ccc5ccc(nc5c4c3n2)-c2[c-]c1ccc2.CC1(C)c2[c-]c(ccc2)-c2cccc(n2)C(C)(C)c2cccc(n2)-c2[c-]c1ccc2.CC1(C)c2[c-]c(ccc2)-c2nc(cc3ccccc23)C(C)(C)c2[c-]c(ccc2)-c2nc1cc1ccccc21.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].c1cc2nc(c1)-c1ccccc1[N-]c1ccccc1[N-]c1ccccc1-c1cccc-2n1
InChIInChI=1S/C44H32N2.C36H28N2.C31H20N2.C28H18N4.C28H24N2.C22H14N4.6Pt/c1-43(2)31-21-27-13-5-9-17-33(27)37(25-31)39-23-29-15-7-11-19-35(29)41(45-39)44(3,4)42-36-20-12-8-16-30(36)24-40(46-42)38-26-32(43)22-28-14-6-10-18-34(28)38;1-35(2)27-15-9-13-25(19-27)34-30-18-8-6-12-24(30)22-32(38-34)36(3,4)28-16-10-14-26(20-28)33-29-17-7-5-11-23(29)21-31(35)37-33;1-31(2)24-7-3-5-22(17-24)26-15-13-20-11-9-19-10-12-21-14-16-27(23-6-4-8-25(31)18-23)33-30(21)28(19)29(20)32-26;1-3-11-21-19(9-1)23-15-7-17-27(31-23)28-18-8-16-24(32-28)20-10-2-4-12-22(20)30-26-14-6-5-13-25(26)29-21;1-27(2)21-11-5-9-19(17-21)23-13-7-15-25(29-23)28(3,4)26-16-8-14-24(30-26)20-10-6-12-22(27)18-20;1-5-15-13-16-6-3-11-21(25-16)22-12-4-8-18(26-22)14-17-7-2-10-20(24-17)19(9-1)23-15;;;;;;/h5-24H,1-4H3;5-18,21-22H,1-4H3;3-16H,1-2H3;1-18H;5-16H,1-4H3;1-14H;;;;;;/q6*-2;6*+2/b;;;;;15-13-,18-14-;;;;;;
InChIKeyBMDVVZYLJCMLCP-DVPJIXMTSA-N
MW3801.75 g/mol
LogP47.45
Rot. Bonds

About CID 159665226

CID 159665226 (PubChem CID 159665226) has the molecular formula C189H136N16Pt6 and a molecular weight of 3801.75 g/mol.

Molecular Properties

Compound NameCID 159665226
PubChem CID159665226
Molecular FormulaC189H136N16Pt6
Molecular Weight3801.75 g/mol
Exact Mass3798.90
IUPAC Name—
SMILESC1=C/C2=C/c3cccc(n3)C3=CC=C/C(=C/c4cccc(n4)C(=C1)[N-]2)[N-]3.CC1(C)c2[c-]c(c3ccccc3c2)-c2cc3ccccc3c(n2)C(C)(C)c2nc(cc3ccccc23)-c2[c-]c1cc1ccccc21.CC1(C)c2[c-]c(ccc2)-c2ccc3ccc4ccc5ccc(nc5c4c3n2)-c2[c-]c1ccc2.CC1(C)c2[c-]c(ccc2)-c2cccc(n2)C(C)(C)c2cccc(n2)-c2[c-]c1ccc2.CC1(C)c2[c-]c(ccc2)-c2nc(cc3ccccc23)C(C)(C)c2[c-]c(ccc2)-c2nc1cc1ccccc21.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].c1cc2nc(c1)-c1ccccc1[N-]c1ccccc1[N-]c1ccccc1-c1cccc-2n1
InChIInChI=1S/C44H32N2.C36H28N2.C31H20N2.C28H18N4.C28H24N2.C22H14N4.6Pt/c1-43(2)31-21-27-13-5-9-17-33(27)37(25-31)39-23-29-15-7-11-19-35(29)41(45-39)44(3,4)42-36-20-12-8-16-30(36)24-40(46-42)38-26-32(43)22-28-14-6-10-18-34(28)38;1-35(2)27-15-9-13-25(19-27)34-30-18-8-6-12-24(30)22-32(38-34)36(3,4)28-16-10-14-26(20-28)33-29-17-7-5-11-23(29)21-31(35)37-33;1-31(2)24-7-3-5-22(17-24)26-15-13-20-11-9-19-10-12-21-14-16-27(23-6-4-8-25(31)18-23)33-30(21)28(19)29(20)32-26;1-3-11-21-19(9-1)23-15-7-17-27(31-23)28-18-8-16-24(32-28)20-10-2-4-12-22(20)30-26-14-6-5-13-25(26)29-21;1-27(2)21-11-5-9-19(17-21)23-13-7-15-25(29-23)28(3,4)26-16-8-14-24(30-26)20-10-6-12-22(27)18-20;1-5-15-13-16-6-3-11-21(25-16)22-12-4-8-18(26-22)14-17-7-2-10-20(24-17)19(9-1)23-15;;;;;;/h5-24H,1-4H3;5-18,21-22H,1-4H3;3-16H,1-2H3;1-18H;5-16H,1-4H3;1-14H;;;;;;/q6*-2;6*+2/b;;;;;15-13-,18-14-;;;;;;
InChIKeyBMDVVZYLJCMLCP-DVPJIXMTSA-N
XLogP47.45
TPSA211.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms211
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003801.75
LogP ≤ 547.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159665226?
The IUPAC name of CID 159665226 (CID 159665226) is not available.
What is the SMILES notation for CID 159665226?
The canonical SMILES for CID 159665226 is C1=C/C2=C/c3cccc(n3)C3=CC=C/C(=C/c4cccc(n4)C(=C1)[N-]2)[N-]3.CC1(C)c2[c-]c(c3ccccc3c2)-c2cc3ccccc3c(n2)C(C)(C)c2nc(cc3ccccc23)-c2[c-]c1cc1ccccc21.CC1(C)c2[c-]c(ccc2)-c2ccc3ccc4ccc5ccc(nc5c4c3n2)-c2[c-]c1ccc2.CC1(C)c2[c-]c(ccc2)-c2cccc(n2)C(C)(C)c2cccc(n2)-c2[c-]c1ccc2.CC1(C)c2[c-]c(ccc2)-c2nc(cc3ccccc23)C(C)(C)c2[c-]c(ccc2)-c2nc1cc1ccccc21.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].c1cc2nc(c1)-c1ccccc1[N-]c1ccccc1[N-]c1ccccc1-c1cccc-2n1.
What is the InChIKey of CID 159665226?
The InChIKey is BMDVVZYLJCMLCP-DVPJIXMTSA-N. The full InChI is InChI=1S/C44H32N2.C36H28N2.C31H20N2.C28H18N4.C28H24N2.C22H14N4.6Pt/c1-43(2)31-21-27-13-5-9-17-33(27)37(25-31)39-23-29-15-7-11-19-35(29)41(45-39)44(3,4)42-36-20-12-8-16-30(36)24-40(46-42)38-26-32(43)22-28-14-6-10-18-34(28)38;1-35(2)27-15-9-13-25(19-27)34-30-18-8-6-12-24(30)22-32(38-34)36(3,4)28-16-10-14-26(20-28)33-29-17-7-5-11-23(29)21-31(35)37-33;1-31(2)24-7-3-5-22(17-24)26-15-13-20-11-9-19-10-12-21-14-16-27(23-6-4-8-25(31)18-23)33-30(21)28(19)29(20)32-26;1-3-11-21-19(9-1)23-15-7-17-27(31-23)28-18-8-16-24(32-28)20-10-2-4-12-22(20)30-26-14-6-5-13-25(26)29-21;1-27(2)21-11-5-9-19(17-21)23-13-7-15-25(29-23)28(3,4)26-16-8-14-24(30-26)20-10-6-12-22(27)18-20;1-5-15-13-16-6-3-11-21(25-16)22-12-4-8-18(26-22)14-17-7-2-10-20(24-17)19(9-1)23-15;;;;;;/h5-24H,1-4H3;5-18,21-22H,1-4H3;3-16H,1-2H3;1-18H;5-16H,1-4H3;1-14H;;;;;;/q6*-2;6*+2/b;;;;;15-13-,18-14-;;;;;;.
What are the key properties of CID 159665226?
CID 159665226 has a molecular weight of 3801.75 g/mol, XLogP of 47.45, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159665226 is sourced from PubChem (CID 159665226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).