CID 157318784

C138H116F11N17O8Pt5-4 — CID 157318784

IUPAC—
SMILESCC(C)(C)c1cc(C(=O)O)nc(C(C)(C)c2cc(C(C)(C)C)cc(-c3[c-]cc(F)cc3F)n2)c1.CC(C)(c1ccnc(C(=O)O)n1)c1ccnc(-c2[c-]cc(F)cc2F)n1.CC(C)(c1cncc(C(=O)O)n1)c1cncc(-c2[c-]cc(F)cc2F)n1.O=C(O)c1cccc(C(c2ccccc2)(c2ccccc2)c2cccc(-c3[c-]cc(F)cc3F)n2)n1.[C-]#[N+]c1cc2[c-]c(c1)C(C)(C)C(C)(C)c1[c-]c(cc(C(F)(F)F)c1)-n1cc(-c3ccccc3)c(n1)C(C)(C)C(C)(C)c1nn-2cc1-c1ccccc1.[Pt+2].[Pt].[Pt].[Pt].[Pt]
InChIInChI=1S/C44H40F3N5.C30H19F2N2O2.C28H31F2N2O2.2C18H13F2N4O2.5Pt/c1-40(2)30-20-32(44(45,46)47)24-34(22-30)51-26-36(28-16-12-10-13-17-28)38(49-51)42(5,6)43(7,8)39-37(29-18-14-11-15-19-29)27-52(50-39)35-23-31(41(40,3)4)21-33(25-35)48-9;31-22-17-18-23(24(32)19-22)25-13-7-15-27(33-25)30(20-9-3-1-4-10-20,21-11-5-2-6-12-21)28-16-8-14-26(34-28)29(35)36;1-26(2,3)16-11-21(19-10-9-18(29)15-20(19)30)31-23(13-16)28(7,8)24-14-17(27(4,5)6)12-22(32-24)25(33)34;1-18(2,16-9-22-7-14(24-16)17(25)26)15-8-21-6-13(23-15)11-4-3-10(19)5-12(11)20;1-18(2,14-6-8-22-16(24-14)17(25)26)13-5-7-21-15(23-13)11-4-3-10(19)9-12(11)20;;;;;/h10-21,24-27H,1-8H3;1-17,19H,(H,35,36);9,11-15H,1-8H3,(H,33,34);2*3,5-9H,1-2H3,(H,25,26);;;;;/q-2;4*-1;;;;;+2
InChIKeyOQHXVOCSTFOZKB-UHFFFAOYSA-N
MW3324.92 g/mol
LogP30.59
Rot. Bonds20

About CID 157318784

CID 157318784 (PubChem CID 157318784) has the molecular formula C138H116F11N17O8Pt5-4 and a molecular weight of 3324.92 g/mol.

Molecular Properties

Compound NameCID 157318784
PubChem CID157318784
Molecular FormulaC138H116F11N17O8Pt5-4
Molecular Weight3324.92 g/mol
Exact Mass3322.73
IUPAC Name—
SMILESCC(C)(C)c1cc(C(=O)O)nc(C(C)(C)c2cc(C(C)(C)C)cc(-c3[c-]cc(F)cc3F)n2)c1.CC(C)(c1ccnc(C(=O)O)n1)c1ccnc(-c2[c-]cc(F)cc2F)n1.CC(C)(c1cncc(C(=O)O)n1)c1cncc(-c2[c-]cc(F)cc2F)n1.O=C(O)c1cccc(C(c2ccccc2)(c2ccccc2)c2cccc(-c3[c-]cc(F)cc3F)n2)n1.[C-]#[N+]c1cc2[c-]c(c1)C(C)(C)C(C)(C)c1[c-]c(cc(C(F)(F)F)c1)-n1cc(-c3ccccc3)c(n1)C(C)(C)C(C)(C)c1nn-2cc1-c1ccccc1.[Pt+2].[Pt].[Pt].[Pt].[Pt]
InChIInChI=1S/C44H40F3N5.C30H19F2N2O2.C28H31F2N2O2.2C18H13F2N4O2.5Pt/c1-40(2)30-20-32(44(45,46)47)24-34(22-30)51-26-36(28-16-12-10-13-17-28)38(49-51)42(5,6)43(7,8)39-37(29-18-14-11-15-19-29)27-52(50-39)35-23-31(41(40,3)4)21-33(25-35)48-9;31-22-17-18-23(24(32)19-22)25-13-7-15-27(33-25)30(20-9-3-1-4-10-20,21-11-5-2-6-12-21)28-16-8-14-26(34-28)29(35)36;1-26(2,3)16-11-21(19-10-9-18(29)15-20(19)30)31-23(13-16)28(7,8)24-14-17(27(4,5)6)12-22(32-24)25(33)34;1-18(2,16-9-22-7-14(24-16)17(25)26)15-8-21-6-13(23-15)11-4-3-10(19)5-12(11)20;1-18(2,14-6-8-22-16(24-14)17(25)26)13-5-7-21-15(23-13)11-4-3-10(19)9-12(11)20;;;;;/h10-21,24-27H,1-8H3;1-17,19H,(H,35,36);9,11-15H,1-8H3,(H,33,34);2*3,5-9H,1-2H3,(H,25,26);;;;;/q-2;4*-1;;;;;+2
InChIKeyOQHXVOCSTFOZKB-UHFFFAOYSA-N
XLogP30.59
TPSA343.88 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003324.92
LogP ≤ 530.59
H-Bond Donors ≤ 54
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 157318784?
The IUPAC name of CID 157318784 (CID 157318784) is not available.
What is the SMILES notation for CID 157318784?
The canonical SMILES for CID 157318784 is CC(C)(C)c1cc(C(=O)O)nc(C(C)(C)c2cc(C(C)(C)C)cc(-c3[c-]cc(F)cc3F)n2)c1.CC(C)(c1ccnc(C(=O)O)n1)c1ccnc(-c2[c-]cc(F)cc2F)n1.CC(C)(c1cncc(C(=O)O)n1)c1cncc(-c2[c-]cc(F)cc2F)n1.O=C(O)c1cccc(C(c2ccccc2)(c2ccccc2)c2cccc(-c3[c-]cc(F)cc3F)n2)n1.[C-]#[N+]c1cc2[c-]c(c1)C(C)(C)C(C)(C)c1[c-]c(cc(C(F)(F)F)c1)-n1cc(-c3ccccc3)c(n1)C(C)(C)C(C)(C)c1nn-2cc1-c1ccccc1.[Pt+2].[Pt].[Pt].[Pt].[Pt].
What is the InChIKey of CID 157318784?
The InChIKey is OQHXVOCSTFOZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40F3N5.C30H19F2N2O2.C28H31F2N2O2.2C18H13F2N4O2.5Pt/c1-40(2)30-20-32(44(45,46)47)24-34(22-30)51-26-36(28-16-12-10-13-17-28)38(49-51)42(5,6)43(7,8)39-37(29-18-14-11-15-19-29)27-52(50-39)35-23-31(41(40,3)4)21-33(25-35)48-9;31-22-17-18-23(24(32)19-22)25-13-7-15-27(33-25)30(20-9-3-1-4-10-20,21-11-5-2-6-12-21)28-16-8-14-26(34-28)29(35)36;1-26(2,3)16-11-21(19-10-9-18(29)15-20(19)30)31-23(13-16)28(7,8)24-14-17(27(4,5)6)12-22(32-24)25(33)34;1-18(2,16-9-22-7-14(24-16)17(25)26)15-8-21-6-13(23-15)11-4-3-10(19)5-12(11)20;1-18(2,14-6-8-22-16(24-14)17(25)26)13-5-7-21-15(23-13)11-4-3-10(19)9-12(11)20;;;;;/h10-21,24-27H,1-8H3;1-17,19H,(H,35,36);9,11-15H,1-8H3,(H,33,34);2*3,5-9H,1-2H3,(H,25,26);;;;;/q-2;4*-1;;;;;+2.
What are the key properties of CID 157318784?
CID 157318784 has a molecular weight of 3324.92 g/mol, XLogP of 30.59, 20 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157318784 is sourced from PubChem (CID 157318784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).