CID 158796847

C169H207F7N16Pt4 — CID 158796847

IUPAC—
SMILESCC(C)C(c1cnn(-c2[c-]c(N(c3[c-]c(-n4cc(C(C(C)C)C5(C)CCCCC5)cn4)ccc3)c3ccccc3)ccc2)c1)C1(C)CCCCC1.CC1(Cc2cc3nc(c2)C(C)(C)c2cc(CC4(C)CCCC4)cc(n2)C(C)(C)c2[c-]c(ccc2)C(C)(C)c2[c-]c(ccc2)C3(C)C)CCCC1.CCCCCCCCCCCCC1(Cc2cc(-c3cc(C(F)(F)F)n[n-]3)nc(C(C)(C)c3cccc(-c4[c-]cc(F)cc4F)n3)c2)CCCC1.[H]/N=C(/N=[C-]\Nc1cc(CC2(CC)CCCCC2)cc(C(C)(C)c2cccc(-c3[c-]cc(F)cc3F)n2)n1)C(C)(C)C.[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C48H60N2.C46H57N5.C41H49F5N4.C34H41F2N5.4Pt/c1-43(2)35-17-15-19-37(29-35)44(3,4)39-25-33(31-47(9)21-11-12-22-47)27-41(49-39)46(7,8)42-28-34(32-48(10)23-13-14-24-48)26-40(50-42)45(5,6)38-20-16-18-36(43)30-38;1-34(2)43(45(5)24-12-8-13-25-45)36-30-47-49(32-36)39-20-16-22-41(28-39)51(38-18-10-7-11-19-38)42-23-17-21-40(29-42)50-33-37(31-48-50)44(35(3)4)46(6)26-14-9-15-27-46;1-4-5-6-7-8-9-10-11-12-13-21-40(22-14-15-23-40)28-29-24-34(35-27-38(50-49-35)41(44,45)46)48-37(25-29)39(2,3)36-18-16-17-33(47-36)31-20-19-30(42)26-32(31)43;1-7-34(16-9-8-10-17-34)21-23-18-29(41-30(19-23)38-22-39-31(37)32(2,3)4)33(5,6)28-13-11-12-27(40-28)25-15-14-24(35)20-26(25)36;;;;/h15-20,25-28H,11-14,21-24,31-32H2,1-10H3;7,10-11,16-23,30-35,43-44H,8-9,12-15,24-27H2,1-6H3;16-19,24-27H,4-15,21-23,28H2,1-3H3;11-14,18-20H,7-10,16-17,21H2,1-6H3,(H2,37,38,39,41);;;;/q4*-2;4*+2
InChIKeyDFZVMVKATFZKTK-UHFFFAOYSA-N
MW3375.92 g/mol
LogP45.27
Rot. Bonds40

About CID 158796847

CID 158796847 (PubChem CID 158796847) has the molecular formula C169H207F7N16Pt4 and a molecular weight of 3375.92 g/mol.

Molecular Properties

Compound NameCID 158796847
PubChem CID158796847
Molecular FormulaC169H207F7N16Pt4
Molecular Weight3375.92 g/mol
Exact Mass3373.52
IUPAC Name—
SMILESCC(C)C(c1cnn(-c2[c-]c(N(c3[c-]c(-n4cc(C(C(C)C)C5(C)CCCCC5)cn4)ccc3)c3ccccc3)ccc2)c1)C1(C)CCCCC1.CC1(Cc2cc3nc(c2)C(C)(C)c2cc(CC4(C)CCCC4)cc(n2)C(C)(C)c2[c-]c(ccc2)C(C)(C)c2[c-]c(ccc2)C3(C)C)CCCC1.CCCCCCCCCCCCC1(Cc2cc(-c3cc(C(F)(F)F)n[n-]3)nc(C(C)(C)c3cccc(-c4[c-]cc(F)cc4F)n3)c2)CCCC1.[H]/N=C(/N=[C-]\Nc1cc(CC2(CC)CCCCC2)cc(C(C)(C)c2cccc(-c3[c-]cc(F)cc3F)n2)n1)C(C)(C)C.[Pt+2].[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C48H60N2.C46H57N5.C41H49F5N4.C34H41F2N5.4Pt/c1-43(2)35-17-15-19-37(29-35)44(3,4)39-25-33(31-47(9)21-11-12-22-47)27-41(49-39)46(7,8)42-28-34(32-48(10)23-13-14-24-48)26-40(50-42)45(5,6)38-20-16-18-36(43)30-38;1-34(2)43(45(5)24-12-8-13-25-45)36-30-47-49(32-36)39-20-16-22-41(28-39)51(38-18-10-7-11-19-38)42-23-17-21-40(29-42)50-33-37(31-48-50)44(35(3)4)46(6)26-14-9-15-27-46;1-4-5-6-7-8-9-10-11-12-13-21-40(22-14-15-23-40)28-29-24-34(35-27-38(50-49-35)41(44,45)46)48-37(25-29)39(2,3)36-18-16-17-33(47-36)31-20-19-30(42)26-32(31)43;1-7-34(16-9-8-10-17-34)21-23-18-29(41-30(19-23)38-22-39-31(37)32(2,3)4)33(5,6)28-13-11-12-27(40-28)25-15-14-24(35)20-26(25)36;;;;/h15-20,25-28H,11-14,21-24,31-32H2,1-10H3;7,10-11,16-23,30-35,43-44H,8-9,12-15,24-27H2,1-6H3;16-19,24-27H,4-15,21-23,28H2,1-3H3;11-14,18-20H,7-10,16-17,21H2,1-6H3,(H2,37,38,39,41);;;;/q4*-2;4*+2
InChIKeyDFZVMVKATFZKTK-UHFFFAOYSA-N
XLogP45.27
TPSA191.45 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds40
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003375.92
LogP ≤ 545.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158796847?
The IUPAC name of CID 158796847 (CID 158796847) is not available.
What is the SMILES notation for CID 158796847?
The canonical SMILES for CID 158796847 is CC(C)C(c1cnn(-c2[c-]c(N(c3[c-]c(-n4cc(C(C(C)C)C5(C)CCCCC5)cn4)ccc3)c3ccccc3)ccc2)c1)C1(C)CCCCC1.CC1(Cc2cc3nc(c2)C(C)(C)c2cc(CC4(C)CCCC4)cc(n2)C(C)(C)c2[c-]c(ccc2)C(C)(C)c2[c-]c(ccc2)C3(C)C)CCCC1.CCCCCCCCCCCCC1(Cc2cc(-c3cc(C(F)(F)F)n[n-]3)nc(C(C)(C)c3cccc(-c4[c-]cc(F)cc4F)n3)c2)CCCC1.[H]/N=C(/N=[C-]\Nc1cc(CC2(CC)CCCCC2)cc(C(C)(C)c2cccc(-c3[c-]cc(F)cc3F)n2)n1)C(C)(C)C.[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 158796847?
The InChIKey is DFZVMVKATFZKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60N2.C46H57N5.C41H49F5N4.C34H41F2N5.4Pt/c1-43(2)35-17-15-19-37(29-35)44(3,4)39-25-33(31-47(9)21-11-12-22-47)27-41(49-39)46(7,8)42-28-34(32-48(10)23-13-14-24-48)26-40(50-42)45(5,6)38-20-16-18-36(43)30-38;1-34(2)43(45(5)24-12-8-13-25-45)36-30-47-49(32-36)39-20-16-22-41(28-39)51(38-18-10-7-11-19-38)42-23-17-21-40(29-42)50-33-37(31-48-50)44(35(3)4)46(6)26-14-9-15-27-46;1-4-5-6-7-8-9-10-11-12-13-21-40(22-14-15-23-40)28-29-24-34(35-27-38(50-49-35)41(44,45)46)48-37(25-29)39(2,3)36-18-16-17-33(47-36)31-20-19-30(42)26-32(31)43;1-7-34(16-9-8-10-17-34)21-23-18-29(41-30(19-23)38-22-39-31(37)32(2,3)4)33(5,6)28-13-11-12-27(40-28)25-15-14-24(35)20-26(25)36;;;;/h15-20,25-28H,11-14,21-24,31-32H2,1-10H3;7,10-11,16-23,30-35,43-44H,8-9,12-15,24-27H2,1-6H3;16-19,24-27H,4-15,21-23,28H2,1-3H3;11-14,18-20H,7-10,16-17,21H2,1-6H3,(H2,37,38,39,41);;;;/q4*-2;4*+2.
What are the key properties of CID 158796847?
CID 158796847 has a molecular weight of 3375.92 g/mol, XLogP of 45.27, 40 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158796847 is sourced from PubChem (CID 158796847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).