CID 160739822

C156H137F7N14O2Pt5SSi — CID 160739822

IUPAC—
SMILESCC(C)(C)c1c2[c-]c(c(C(C)(C)C)c1C#N)-c1cccc(n1)C(=O)c1cccc(n1)C(=O)c1[c-]c-2ccc1.CC1(C)c2cccc(n2)-c2[c-]c(c(F)c(C(F)(F)F)c2F)-c2[c-]c(c(F)cc2F)C(C)(C)c2cccc1n2.CSc1cc(-c2nc3ccccc3n2C)[c-]c(-c2[c-]c3c(C(C)(C)c4ccccn4)cccc3n2C)c1.C[Si](C)(C)c1cc(-c2[c-]c(CCc3ccccn3)ccc2)[c-]c(-c2ccccn2)c1.Cc1cccc(-c2[c-]c(-c3[c-]c(C(C)(C)c4ccccn4)ccc3)c(C(C)(C)C)c(C#N)c2C(C)(C)C)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C35H37N3.C33H27N3O2.C32H28N4S.C29H19F7N2.C27H26N2Si.5Pt/c1-23-14-12-17-29(38-23)27-21-26(31(33(2,3)4)28(22-36)32(27)34(5,6)7)24-15-13-16-25(20-24)35(8,9)30-18-10-11-19-37-30;1-32(2,3)28-21-17-22(29(23(28)18-34)33(4,5)6)24-12-8-14-26(35-24)31(38)27-15-9-13-25(36-27)30(37)20-11-7-10-19(21)16-20;1-32(2,30-15-8-9-16-33-30)25-11-10-14-27-24(25)20-29(35(27)3)21-17-22(19-23(18-21)37-5)31-34-26-12-6-7-13-28(26)36(31)4;1-27(2)17-12-14(18(30)13-19(17)31)15-11-16(26(33)24(25(15)32)29(34,35)36)20-7-5-8-22(37-20)28(3,4)23-10-6-9-21(27)38-23;1-30(2,3)26-19-23(18-24(20-26)27-12-5-7-16-29-27)22-10-8-9-21(17-22)13-14-25-11-4-6-15-28-25;;;;;/h10-19H,1-9H3;7-15H,1-6H3;6-16,18-19H,1-5H3;5-10,13H,1-4H3;4-12,15-16,19-20H,13-14H2,1-3H3;;;;;/q5*-2;5*+2
InChIKeyKXYUTLVWCKQXEW-UHFFFAOYSA-N
MW3408.44 g/mol
LogP36.29
Rot. Bonds15

About CID 160739822

CID 160739822 (PubChem CID 160739822) has the molecular formula C156H137F7N14O2Pt5SSi and a molecular weight of 3408.44 g/mol.

Molecular Properties

Compound NameCID 160739822
PubChem CID160739822
Molecular FormulaC156H137F7N14O2Pt5SSi
Molecular Weight3408.44 g/mol
Exact Mass3405.87
IUPAC Name—
SMILESCC(C)(C)c1c2[c-]c(c(C(C)(C)C)c1C#N)-c1cccc(n1)C(=O)c1cccc(n1)C(=O)c1[c-]c-2ccc1.CC1(C)c2cccc(n2)-c2[c-]c(c(F)c(C(F)(F)F)c2F)-c2[c-]c(c(F)cc2F)C(C)(C)c2cccc1n2.CSc1cc(-c2nc3ccccc3n2C)[c-]c(-c2[c-]c3c(C(C)(C)c4ccccn4)cccc3n2C)c1.C[Si](C)(C)c1cc(-c2[c-]c(CCc3ccccn3)ccc2)[c-]c(-c2ccccn2)c1.Cc1cccc(-c2[c-]c(-c3[c-]c(C(C)(C)c4ccccn4)ccc3)c(C(C)(C)C)c(C#N)c2C(C)(C)C)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C35H37N3.C33H27N3O2.C32H28N4S.C29H19F7N2.C27H26N2Si.5Pt/c1-23-14-12-17-29(38-23)27-21-26(31(33(2,3)4)28(22-36)32(27)34(5,6)7)24-15-13-16-25(20-24)35(8,9)30-18-10-11-19-37-30;1-32(2,3)28-21-17-22(29(23(28)18-34)33(4,5)6)24-12-8-14-26(35-24)31(38)27-15-9-13-25(36-27)30(37)20-11-7-10-19(21)16-20;1-32(2,30-15-8-9-16-33-30)25-11-10-14-27-24(25)20-29(35(27)3)21-17-22(19-23(18-21)37-5)31-34-26-12-6-7-13-28(26)36(31)4;1-27(2)17-12-14(18(30)13-19(17)31)15-11-16(26(33)24(25(15)32)29(34,35)36)20-7-5-8-22(37-20)28(3,4)23-10-6-9-21(27)38-23;1-30(2,3)26-19-23(18-24(20-26)27-12-5-7-16-29-27)22-10-8-9-21(17-22)13-14-25-11-4-6-15-28-25;;;;;/h10-19H,1-9H3;7-15H,1-6H3;6-16,18-19H,1-5H3;5-10,13H,1-4H3;4-12,15-16,19-20H,13-14H2,1-3H3;;;;;/q5*-2;5*+2
InChIKeyKXYUTLVWCKQXEW-UHFFFAOYSA-N
XLogP36.29
TPSA220.48 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms186
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003408.44
LogP ≤ 536.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160739822?
The IUPAC name of CID 160739822 (CID 160739822) is not available.
What is the SMILES notation for CID 160739822?
The canonical SMILES for CID 160739822 is CC(C)(C)c1c2[c-]c(c(C(C)(C)C)c1C#N)-c1cccc(n1)C(=O)c1cccc(n1)C(=O)c1[c-]c-2ccc1.CC1(C)c2cccc(n2)-c2[c-]c(c(F)c(C(F)(F)F)c2F)-c2[c-]c(c(F)cc2F)C(C)(C)c2cccc1n2.CSc1cc(-c2nc3ccccc3n2C)[c-]c(-c2[c-]c3c(C(C)(C)c4ccccn4)cccc3n2C)c1.C[Si](C)(C)c1cc(-c2[c-]c(CCc3ccccn3)ccc2)[c-]c(-c2ccccn2)c1.Cc1cccc(-c2[c-]c(-c3[c-]c(C(C)(C)c4ccccn4)ccc3)c(C(C)(C)C)c(C#N)c2C(C)(C)C)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 160739822?
The InChIKey is KXYUTLVWCKQXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3.C33H27N3O2.C32H28N4S.C29H19F7N2.C27H26N2Si.5Pt/c1-23-14-12-17-29(38-23)27-21-26(31(33(2,3)4)28(22-36)32(27)34(5,6)7)24-15-13-16-25(20-24)35(8,9)30-18-10-11-19-37-30;1-32(2,3)28-21-17-22(29(23(28)18-34)33(4,5)6)24-12-8-14-26(35-24)31(38)27-15-9-13-25(36-27)30(37)20-11-7-10-19(21)16-20;1-32(2,30-15-8-9-16-33-30)25-11-10-14-27-24(25)20-29(35(27)3)21-17-22(19-23(18-21)37-5)31-34-26-12-6-7-13-28(26)36(31)4;1-27(2)17-12-14(18(30)13-19(17)31)15-11-16(26(33)24(25(15)32)29(34,35)36)20-7-5-8-22(37-20)28(3,4)23-10-6-9-21(27)38-23;1-30(2,3)26-19-23(18-24(20-26)27-12-5-7-16-29-27)22-10-8-9-21(17-22)13-14-25-11-4-6-15-28-25;;;;;/h10-19H,1-9H3;7-15H,1-6H3;6-16,18-19H,1-5H3;5-10,13H,1-4H3;4-12,15-16,19-20H,13-14H2,1-3H3;;;;;/q5*-2;5*+2.
What are the key properties of CID 160739822?
CID 160739822 has a molecular weight of 3408.44 g/mol, XLogP of 36.29, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160739822 is sourced from PubChem (CID 160739822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).