CID 158985410

C128H122F24N18O2Pt4 — CID 158985410

IUPAC—
SMILESCC1(C)c2cccc(n2)C(C)(C)c2nnc([n-]2)C(C)(C)c2cccc(n2)C(C)(C)c2nnc1[n-]2.CCc1c2[n-]c(c1CC)C(C)(C)c1cncc(n1)C(C)(C)c1[n-]c(c(CC)c1CC)C(C)(C)c1cncc(n1)C2(C)C.COc1cc2nc(c1)C(C)(C)c1[c-]c(c(C(F)(F)F)cc1C(F)(F)F)C(C)(C)c1cc(OC)cc(n1)C(C)(C)c1[c-]c(c(C(F)(F)F)cc1C(F)(F)F)C2(C)C.Fc1cc(F)c2[c-]c1C(F)(F)c1cccc(n1)C(F)(F)c1[c-]c(c(F)cc1F)C(F)(F)c1cccc(n1)C2(F)F.[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C40H36F12N2O2.C36H48N6.C26H8F12N2.C26H30N8.4Pt/c1-33(2)21-15-22(26(38(44,45)46)17-25(21)37(41,42)43)34(3,4)31-13-20(56-10)14-32(54-31)36(7,8)24-16-23(27(39(47,48)49)18-28(24)40(50,51)52)35(5,6)30-12-19(55-9)11-29(33)53-30;1-13-21-22(14-2)30-34(7,8)26-18-38-20-28(40-26)36(11,12)32-24(16-4)23(15-3)31(42-32)35(9,10)27-19-37-17-25(39-27)33(5,6)29(21)41-30;27-15-9-17(29)13-7-11(15)23(31,32)19-3-1-4-20(39-19)24(33,34)12-8-14(18(30)10-16(12)28)26(37,38)22-6-2-5-21(40-22)25(13,35)36;1-23(2)15-11-9-12-16(27-15)24(3,4)21-30-22(34-33-21)26(7,8)18-14-10-13-17(28-18)25(5,6)20-29-19(23)31-32-20;;;;/h11-14,17-18H,1-10H3;17-20H,13-16H2,1-12H3;1-6,9-10H;9-14H,1-8H3;;;;/q4*-2;4*+2
InChIKeyDSMYGWOQZXBHPH-UHFFFAOYSA-N
MW3180.77 g/mol
LogP29.92
Rot. Bonds6

About CID 158985410

CID 158985410 (PubChem CID 158985410) has the molecular formula C128H122F24N18O2Pt4 and a molecular weight of 3180.77 g/mol.

Molecular Properties

Compound NameCID 158985410
PubChem CID158985410
Molecular FormulaC128H122F24N18O2Pt4
Molecular Weight3180.77 g/mol
Exact Mass3178.82
IUPAC Name—
SMILESCC1(C)c2cccc(n2)C(C)(C)c2nnc([n-]2)C(C)(C)c2cccc(n2)C(C)(C)c2nnc1[n-]2.CCc1c2[n-]c(c1CC)C(C)(C)c1cncc(n1)C(C)(C)c1[n-]c(c(CC)c1CC)C(C)(C)c1cncc(n1)C2(C)C.COc1cc2nc(c1)C(C)(C)c1[c-]c(c(C(F)(F)F)cc1C(F)(F)F)C(C)(C)c1cc(OC)cc(n1)C(C)(C)c1[c-]c(c(C(F)(F)F)cc1C(F)(F)F)C2(C)C.Fc1cc(F)c2[c-]c1C(F)(F)c1cccc(n1)C(F)(F)c1[c-]c(c(F)cc1F)C(F)(F)c1cccc(n1)C2(F)F.[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C40H36F12N2O2.C36H48N6.C26H8F12N2.C26H30N8.4Pt/c1-33(2)21-15-22(26(38(44,45)46)17-25(21)37(41,42)43)34(3,4)31-13-20(56-10)14-32(54-31)36(7,8)24-16-23(27(39(47,48)49)18-28(24)40(50,51)52)35(5,6)30-12-19(55-9)11-29(33)53-30;1-13-21-22(14-2)30-34(7,8)26-18-38-20-28(40-26)36(11,12)32-24(16-4)23(15-3)31(42-32)35(9,10)27-19-37-17-25(39-27)33(5,6)29(21)41-30;27-15-9-17(29)13-7-11(15)23(31,32)19-3-1-4-20(39-19)24(33,34)12-8-14(18(30)10-16(12)28)26(37,38)22-6-2-5-21(40-22)25(13,35)36;1-23(2)15-11-9-12-16(27-15)24(3,4)21-30-22(34-33-21)26(7,8)18-14-10-13-17(28-18)25(5,6)20-29-19(23)31-32-20;;;;/h11-14,17-18H,1-10H3;17-20H,13-16H2,1-12H3;1-6,9-10H;9-14H,1-8H3;;;;/q4*-2;4*+2
InChIKeyDSMYGWOQZXBHPH-UHFFFAOYSA-N
XLogP29.92
TPSA255.32 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003180.77
LogP ≤ 529.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze CID 158985410 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158985410?
The IUPAC name of CID 158985410 (CID 158985410) is not available.
What is the SMILES notation for CID 158985410?
The canonical SMILES for CID 158985410 is CC1(C)c2cccc(n2)C(C)(C)c2nnc([n-]2)C(C)(C)c2cccc(n2)C(C)(C)c2nnc1[n-]2.CCc1c2[n-]c(c1CC)C(C)(C)c1cncc(n1)C(C)(C)c1[n-]c(c(CC)c1CC)C(C)(C)c1cncc(n1)C2(C)C.COc1cc2nc(c1)C(C)(C)c1[c-]c(c(C(F)(F)F)cc1C(F)(F)F)C(C)(C)c1cc(OC)cc(n1)C(C)(C)c1[c-]c(c(C(F)(F)F)cc1C(F)(F)F)C2(C)C.Fc1cc(F)c2[c-]c1C(F)(F)c1cccc(n1)C(F)(F)c1[c-]c(c(F)cc1F)C(F)(F)c1cccc(n1)C2(F)F.[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 158985410?
The InChIKey is DSMYGWOQZXBHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36F12N2O2.C36H48N6.C26H8F12N2.C26H30N8.4Pt/c1-33(2)21-15-22(26(38(44,45)46)17-25(21)37(41,42)43)34(3,4)31-13-20(56-10)14-32(54-31)36(7,8)24-16-23(27(39(47,48)49)18-28(24)40(50,51)52)35(5,6)30-12-19(55-9)11-29(33)53-30;1-13-21-22(14-2)30-34(7,8)26-18-38-20-28(40-26)36(11,12)32-24(16-4)23(15-3)31(42-32)35(9,10)27-19-37-17-25(39-27)33(5,6)29(21)41-30;27-15-9-17(29)13-7-11(15)23(31,32)19-3-1-4-20(39-19)24(33,34)12-8-14(18(30)10-16(12)28)26(37,38)22-6-2-5-21(40-22)25(13,35)36;1-23(2)15-11-9-12-16(27-15)24(3,4)21-30-22(34-33-21)26(7,8)18-14-10-13-17(28-18)25(5,6)20-29-19(23)31-32-20;;;;/h11-14,17-18H,1-10H3;17-20H,13-16H2,1-12H3;1-6,9-10H;9-14H,1-8H3;;;;/q4*-2;4*+2.
What are the key properties of CID 158985410?
CID 158985410 has a molecular weight of 3180.77 g/mol, XLogP of 29.92, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158985410 is sourced from PubChem (CID 158985410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).