CID 159168063

C125H134F6N28Pt5 — CID 159168063

IUPAC—
SMILESCC(C)(C)c1c[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]cc(C(C)(C)C)c4)n3)n2)c1.CC(C)(C)c1cnn(-c2cccc(C(C)(C)c3cccc(-n4cc(C(C)(C)C)cn4)n3)n2)c1.CC(C)(C)c1n[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]nc(C(C)(C)C)n4)n3)n2)n1.Cc1c[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]cc(C(F)(F)F)c4)n3)n2)c1.Cc1cn(-c2cccc(C(C)(C)c3cccc(-n4[c-]nc(C(F)(F)F)c4)n3)n2)[c-]n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt]
InChIInChI=1S/C29H34N4.C27H34N6.C25H30N8.C23H19F3N4.C21H17F3N6.5Pt/c1-27(2,3)21-15-17-32(19-21)25-13-9-11-23(30-25)29(7,8)24-12-10-14-26(31-24)33-18-16-22(20-33)28(4,5)6;1-25(2,3)19-15-28-32(17-19)23-13-9-11-21(30-23)27(7,8)22-12-10-14-24(31-22)33-18-20(16-29-33)26(4,5)6;1-23(2,3)21-26-15-32(30-21)19-13-9-11-17(28-19)25(7,8)18-12-10-14-20(29-18)33-16-27-22(31-33)24(4,5)6;1-16-10-12-29(14-16)20-8-4-6-18(27-20)22(2,3)19-7-5-9-21(28-19)30-13-11-17(15-30)23(24,25)26;1-14-10-29(12-25-14)18-8-4-6-15(27-18)20(2,3)16-7-5-9-19(28-16)30-11-17(26-13-30)21(22,23)24;;;;;/h9-16,19-20H,1-8H3;9-18H,1-8H3;9-14H,1-8H3;4-11,14-15H,1-3H3;4-11H,1-3H3;;;;;/q-2;;3*-2;;4*+2
InChIKeyXZDRIYCKVPPHQT-UHFFFAOYSA-N
MW3118.02 g/mol
LogP25.91
Rot. Bonds20

About CID 159168063

CID 159168063 (PubChem CID 159168063) has the molecular formula C125H134F6N28Pt5 and a molecular weight of 3118.02 g/mol.

Molecular Properties

Compound NameCID 159168063
PubChem CID159168063
Molecular FormulaC125H134F6N28Pt5
Molecular Weight3118.02 g/mol
Exact Mass3115.95
IUPAC Name—
SMILESCC(C)(C)c1c[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]cc(C(C)(C)C)c4)n3)n2)c1.CC(C)(C)c1cnn(-c2cccc(C(C)(C)c3cccc(-n4cc(C(C)(C)C)cn4)n3)n2)c1.CC(C)(C)c1n[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]nc(C(C)(C)C)n4)n3)n2)n1.Cc1c[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]cc(C(F)(F)F)c4)n3)n2)c1.Cc1cn(-c2cccc(C(C)(C)c3cccc(-n4[c-]nc(C(F)(F)F)c4)n3)n2)[c-]n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt]
InChIInChI=1S/C29H34N4.C27H34N6.C25H30N8.C23H19F3N4.C21H17F3N6.5Pt/c1-27(2,3)21-15-17-32(19-21)25-13-9-11-23(30-25)29(7,8)24-12-10-14-26(31-24)33-18-16-22(20-33)28(4,5)6;1-25(2,3)19-15-28-32(17-19)23-13-9-11-21(30-23)27(7,8)22-12-10-14-24(31-22)33-18-20(16-29-33)26(4,5)6;1-23(2,3)21-26-15-32(30-21)19-13-9-11-17(28-19)25(7,8)18-12-10-14-20(29-18)33-16-27-22(31-33)24(4,5)6;1-16-10-12-29(14-16)20-8-4-6-18(27-20)22(2,3)19-7-5-9-21(28-19)30-13-11-17(15-30)23(24,25)26;1-14-10-29(12-25-14)18-8-4-6-15(27-18)20(2,3)16-7-5-9-19(28-16)30-11-17(26-13-30)21(22,23)24;;;;;/h9-16,19-20H,1-8H3;9-18H,1-8H3;9-14H,1-8H3;4-11,14-15H,1-3H3;4-11H,1-3H3;;;;;/q-2;;3*-2;;4*+2
InChIKeyXZDRIYCKVPPHQT-UHFFFAOYSA-N
XLogP25.91
TPSA281.32 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003118.02
LogP ≤ 525.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

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 159168063?
The IUPAC name of CID 159168063 (CID 159168063) is not available.
What is the SMILES notation for CID 159168063?
The canonical SMILES for CID 159168063 is CC(C)(C)c1c[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]cc(C(C)(C)C)c4)n3)n2)c1.CC(C)(C)c1cnn(-c2cccc(C(C)(C)c3cccc(-n4cc(C(C)(C)C)cn4)n3)n2)c1.CC(C)(C)c1n[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]nc(C(C)(C)C)n4)n3)n2)n1.Cc1c[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]cc(C(F)(F)F)c4)n3)n2)c1.Cc1cn(-c2cccc(C(C)(C)c3cccc(-n4[c-]nc(C(F)(F)F)c4)n3)n2)[c-]n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].
What is the InChIKey of CID 159168063?
The InChIKey is XZDRIYCKVPPHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4.C27H34N6.C25H30N8.C23H19F3N4.C21H17F3N6.5Pt/c1-27(2,3)21-15-17-32(19-21)25-13-9-11-23(30-25)29(7,8)24-12-10-14-26(31-24)33-18-16-22(20-33)28(4,5)6;1-25(2,3)19-15-28-32(17-19)23-13-9-11-21(30-23)27(7,8)22-12-10-14-24(31-22)33-18-20(16-29-33)26(4,5)6;1-23(2,3)21-26-15-32(30-21)19-13-9-11-17(28-19)25(7,8)18-12-10-14-20(29-18)33-16-27-22(31-33)24(4,5)6;1-16-10-12-29(14-16)20-8-4-6-18(27-20)22(2,3)19-7-5-9-21(28-19)30-13-11-17(15-30)23(24,25)26;1-14-10-29(12-25-14)18-8-4-6-15(27-18)20(2,3)16-7-5-9-19(28-16)30-11-17(26-13-30)21(22,23)24;;;;;/h9-16,19-20H,1-8H3;9-18H,1-8H3;9-14H,1-8H3;4-11,14-15H,1-3H3;4-11H,1-3H3;;;;;/q-2;;3*-2;;4*+2.
What are the key properties of CID 159168063?
CID 159168063 has a molecular weight of 3118.02 g/mol, XLogP of 25.91, 20 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159168063 is sourced from PubChem (CID 159168063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).