CID 157125510

C190H112F20N22Pt7 — CID 157125510

IUPAC—
SMILESCC(C)(C)c1n[c-]n(-c2cccc(C(c3ccccc3)(c3ccccc3)c3cccc(-c4[c-]cc(F)cc4F)n3)n2)n1.Fc1c[c-]c(-c2cccc(C(c3cccc(-c4[c-]cc(F)cc4F)n3)(c3cccc(-c4[c-]cc(F)cc4F)n3)c3cccc(-c4[c-]cc(F)cc4F)n3)n2)c(F)c1.Fc1c[c-]c(-c2cccc(C(c3ccccc3)(c3ccccc3)c3cccc(-c4cc(C(F)(F)F)n[n-]4)n3)n2)c(F)c1.Fc1c[c-]c(-c2cccc(C(c3ccccc3)(c3ccccc3)c3cccc(-c4nc(C(F)(F)F)n[n-]4)n3)n2)c(F)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1ccccc1-c1cccc(C(c2cccc(-c3[c-]cccc3)n2)(c2cccc(-c3[c-]cccc3)n2)c2cccc(-c3[c-]cccc3)n2)n1
InChIInChI=1S/C45H20F8N4.C45H28N4.C35H27F2N5.C33H19F5N4.C32H18F5N5.7Pt/c46-25-13-17-29(33(50)21-25)37-5-1-9-41(54-37)45(42-10-2-6-38(55-42)30-18-14-26(47)22-34(30)51,43-11-3-7-39(56-43)31-19-15-27(48)23-35(31)52)44-12-4-8-40(57-44)32-20-16-28(49)24-36(32)53;1-5-17-33(18-6-1)37-25-13-29-41(46-37)45(42-30-14-26-38(47-42)34-19-7-2-8-20-34,43-31-15-27-39(48-43)35-21-9-3-10-22-35)44-32-16-28-40(49-44)36-23-11-4-12-24-36;1-34(2,3)33-38-23-42(41-33)32-19-11-18-31(40-32)35(24-12-6-4-7-13-24,25-14-8-5-9-15-25)30-17-10-16-29(39-30)27-21-20-26(36)22-28(27)37;34-23-17-18-24(25(35)19-23)26-13-7-15-29(39-26)32(21-9-3-1-4-10-21,22-11-5-2-6-12-22)30-16-8-14-27(40-30)28-20-31(42-41-28)33(36,37)38;33-22-17-18-23(24(34)19-22)25-13-7-15-27(38-25)31(20-9-3-1-4-10-20,21-11-5-2-6-12-21)28-16-8-14-26(39-28)29-40-30(42-41-29)32(35,36)37;;;;;;;/h1-16,21-24H;1-17,19,21,23,25-32H;4-20,22H,1-3H3;1-17,19-20H;1-17,19H;;;;;;;/q2*-4;3*-2;7*+2
InChIKeyYYKQHTHPDRXKPS-UHFFFAOYSA-N
MW4448.65 g/mol
LogP42.09
Rot. Bonds34

About CID 157125510

CID 157125510 (PubChem CID 157125510) has the molecular formula C190H112F20N22Pt7 and a molecular weight of 4448.65 g/mol.

Molecular Properties

Compound NameCID 157125510
PubChem CID157125510
Molecular FormulaC190H112F20N22Pt7
Molecular Weight4448.65 g/mol
Exact Mass4445.67
IUPAC Name—
SMILESCC(C)(C)c1n[c-]n(-c2cccc(C(c3ccccc3)(c3ccccc3)c3cccc(-c4[c-]cc(F)cc4F)n3)n2)n1.Fc1c[c-]c(-c2cccc(C(c3cccc(-c4[c-]cc(F)cc4F)n3)(c3cccc(-c4[c-]cc(F)cc4F)n3)c3cccc(-c4[c-]cc(F)cc4F)n3)n2)c(F)c1.Fc1c[c-]c(-c2cccc(C(c3ccccc3)(c3ccccc3)c3cccc(-c4cc(C(F)(F)F)n[n-]4)n3)n2)c(F)c1.Fc1c[c-]c(-c2cccc(C(c3ccccc3)(c3ccccc3)c3cccc(-c4nc(C(F)(F)F)n[n-]4)n3)n2)c(F)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1ccccc1-c1cccc(C(c2cccc(-c3[c-]cccc3)n2)(c2cccc(-c3[c-]cccc3)n2)c2cccc(-c3[c-]cccc3)n2)n1
InChIInChI=1S/C45H20F8N4.C45H28N4.C35H27F2N5.C33H19F5N4.C32H18F5N5.7Pt/c46-25-13-17-29(33(50)21-25)37-5-1-9-41(54-37)45(42-10-2-6-38(55-42)30-18-14-26(47)22-34(30)51,43-11-3-7-39(56-43)31-19-15-27(48)23-35(31)52)44-12-4-8-40(57-44)32-20-16-28(49)24-36(32)53;1-5-17-33(18-6-1)37-25-13-29-41(46-37)45(42-30-14-26-38(47-42)34-19-7-2-8-20-34,43-31-15-27-39(48-43)35-21-9-3-10-22-35)44-32-16-28-40(49-44)36-23-11-4-12-24-36;1-34(2,3)33-38-23-42(41-33)32-19-11-18-31(40-32)35(24-12-6-4-7-13-24,25-14-8-5-9-15-25)30-17-10-16-29(39-30)27-21-20-26(36)22-28(27)37;34-23-17-18-24(25(35)19-23)26-13-7-15-29(39-26)32(21-9-3-1-4-10-21,22-11-5-2-6-12-22)30-16-8-14-27(40-30)28-20-31(42-41-28)33(36,37)38;33-22-17-18-23(24(34)19-22)25-13-7-15-27(38-25)31(20-9-3-1-4-10-20,21-11-5-2-6-12-21)28-16-8-14-26(39-28)29-40-30(42-41-29)32(35,36)37;;;;;;;/h1-16,21-24H;1-17,19,21,23,25-32H;4-20,22H,1-3H3;1-17,19-20H;1-17,19H;;;;;;;/q2*-4;3*-2;7*+2
InChIKeyYYKQHTHPDRXKPS-UHFFFAOYSA-N
XLogP42.09
TPSA278.04 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms239
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004448.65
LogP ≤ 542.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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 157125510?
The IUPAC name of CID 157125510 (CID 157125510) is not available.
What is the SMILES notation for CID 157125510?
The canonical SMILES for CID 157125510 is CC(C)(C)c1n[c-]n(-c2cccc(C(c3ccccc3)(c3ccccc3)c3cccc(-c4[c-]cc(F)cc4F)n3)n2)n1.Fc1c[c-]c(-c2cccc(C(c3cccc(-c4[c-]cc(F)cc4F)n3)(c3cccc(-c4[c-]cc(F)cc4F)n3)c3cccc(-c4[c-]cc(F)cc4F)n3)n2)c(F)c1.Fc1c[c-]c(-c2cccc(C(c3ccccc3)(c3ccccc3)c3cccc(-c4cc(C(F)(F)F)n[n-]4)n3)n2)c(F)c1.Fc1c[c-]c(-c2cccc(C(c3ccccc3)(c3ccccc3)c3cccc(-c4nc(C(F)(F)F)n[n-]4)n3)n2)c(F)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1ccccc1-c1cccc(C(c2cccc(-c3[c-]cccc3)n2)(c2cccc(-c3[c-]cccc3)n2)c2cccc(-c3[c-]cccc3)n2)n1.
What is the InChIKey of CID 157125510?
The InChIKey is YYKQHTHPDRXKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H20F8N4.C45H28N4.C35H27F2N5.C33H19F5N4.C32H18F5N5.7Pt/c46-25-13-17-29(33(50)21-25)37-5-1-9-41(54-37)45(42-10-2-6-38(55-42)30-18-14-26(47)22-34(30)51,43-11-3-7-39(56-43)31-19-15-27(48)23-35(31)52)44-12-4-8-40(57-44)32-20-16-28(49)24-36(32)53;1-5-17-33(18-6-1)37-25-13-29-41(46-37)45(42-30-14-26-38(47-42)34-19-7-2-8-20-34,43-31-15-27-39(48-43)35-21-9-3-10-22-35)44-32-16-28-40(49-44)36-23-11-4-12-24-36;1-34(2,3)33-38-23-42(41-33)32-19-11-18-31(40-32)35(24-12-6-4-7-13-24,25-14-8-5-9-15-25)30-17-10-16-29(39-30)27-21-20-26(36)22-28(27)37;34-23-17-18-24(25(35)19-23)26-13-7-15-29(39-26)32(21-9-3-1-4-10-21,22-11-5-2-6-12-22)30-16-8-14-27(40-30)28-20-31(42-41-28)33(36,37)38;33-22-17-18-23(24(34)19-22)25-13-7-15-27(38-25)31(20-9-3-1-4-10-20,21-11-5-2-6-12-21)28-16-8-14-26(39-28)29-40-30(42-41-29)32(35,36)37;;;;;;;/h1-16,21-24H;1-17,19,21,23,25-32H;4-20,22H,1-3H3;1-17,19-20H;1-17,19H;;;;;;;/q2*-4;3*-2;7*+2.
What are the key properties of CID 157125510?
CID 157125510 has a molecular weight of 4448.65 g/mol, XLogP of 42.09, 34 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157125510 is sourced from PubChem (CID 157125510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).