CID 158462407

C148H172F9N17O2Pt4-4 — CID 158462407

IUPAC—
SMILESCC(C)C(c1cnn(-c2[c-]c(N(c3[c-]c(-n4[c-]nc(C(C(C)C)C5(C)CCCCC5)c4)ccc3)c3ccccc3)ccc2)c1)C1(C)CCCCC1.CC1(Cc2cc(C(=O)O)nc(C(C)(C)c3cccc(-c4[c-]cc(F)nc4F)n3)c2)CCCCC1.CCC1(Cc2cc(-n3[c-]nc(C(C)(C)C)n3)nc(C(C)(C)c3cccc(-c4[c-]cc(F)cc4F)n3)c2)CCCCC1.CCCCCCCCCCCCC1(Cc2cc(-c3cc(C(F)(F)F)n[n-]3)nc(C(C)(C)c3cccc(-c4[c-]cc(F)cc4F)n3)c2)CCCC1.[Pt+2].[Pt+2].[Pt].[Pt]
InChIInChI=1S/C46H56N5.C41H49F5N4.C34H39F2N5.C27H28F2N3O2.4Pt/c1-34(2)43(45(5)24-12-8-13-25-45)36-30-48-50(31-36)39-21-17-23-41(29-39)51(37-18-10-7-11-19-37)40-22-16-20-38(28-40)49-32-42(47-33-49)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(39-30(19-23)41-22-37-31(40-41)32(2,3)4)33(5,6)28-13-11-12-27(38-28)25-15-14-24(35)20-26(25)36;1-26(2,21-9-7-8-19(30-21)18-10-11-23(28)32-24(18)29)22-15-17(14-20(31-22)25(33)34)16-27(3)12-5-4-6-13-27;;;;/h7,10-11,16-23,30-32,34-35,43-44H,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;7-9,11,14-15H,4-6,12-13,16H2,1-3H3,(H,33,34);;;;/q-3;2*-2;-1;;;2*+2
InChIKeyKYJZZUDAQLCUJM-UHFFFAOYSA-N
MW3172.41 g/mol
LogP38.62
Rot. Bonds41

About CID 158462407

CID 158462407 (PubChem CID 158462407) has the molecular formula C148H172F9N17O2Pt4-4 and a molecular weight of 3172.41 g/mol.

Molecular Properties

Compound NameCID 158462407
PubChem CID158462407
Molecular FormulaC148H172F9N17O2Pt4-4
Molecular Weight3172.41 g/mol
Exact Mass3170.23
IUPAC Name—
SMILESCC(C)C(c1cnn(-c2[c-]c(N(c3[c-]c(-n4[c-]nc(C(C(C)C)C5(C)CCCCC5)c4)ccc3)c3ccccc3)ccc2)c1)C1(C)CCCCC1.CC1(Cc2cc(C(=O)O)nc(C(C)(C)c3cccc(-c4[c-]cc(F)nc4F)n3)c2)CCCCC1.CCC1(Cc2cc(-n3[c-]nc(C(C)(C)C)n3)nc(C(C)(C)c3cccc(-c4[c-]cc(F)cc4F)n3)c2)CCCCC1.CCCCCCCCCCCCC1(Cc2cc(-c3cc(C(F)(F)F)n[n-]3)nc(C(C)(C)c3cccc(-c4[c-]cc(F)cc4F)n3)c2)CCCC1.[Pt+2].[Pt+2].[Pt].[Pt]
InChIInChI=1S/C46H56N5.C41H49F5N4.C34H39F2N5.C27H28F2N3O2.4Pt/c1-34(2)43(45(5)24-12-8-13-25-45)36-30-48-50(31-36)39-21-17-23-41(29-39)51(37-18-10-7-11-19-37)40-22-16-20-38(28-40)49-32-42(47-33-49)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(39-30(19-23)41-22-37-31(40-41)32(2,3)4)33(5,6)28-13-11-12-27(38-28)25-15-14-24(35)20-26(25)36;1-26(2,21-9-7-8-19(30-21)18-10-11-23(28)32-24(18)29)22-15-17(14-20(31-22)25(33)34)16-27(3)12-5-4-6-13-27;;;;/h7,10-11,16-23,30-32,34-35,43-44H,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;7-9,11,14-15H,4-6,12-13,16H2,1-3H3,(H,33,34);;;;/q-3;2*-2;-1;;;2*+2
InChIKeyKYJZZUDAQLCUJM-UHFFFAOYSA-N
XLogP38.62
TPSA224.11 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds41
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003172.41
LogP ≤ 538.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158462407?
The IUPAC name of CID 158462407 (CID 158462407) is not available.
What is the SMILES notation for CID 158462407?
The canonical SMILES for CID 158462407 is CC(C)C(c1cnn(-c2[c-]c(N(c3[c-]c(-n4[c-]nc(C(C(C)C)C5(C)CCCCC5)c4)ccc3)c3ccccc3)ccc2)c1)C1(C)CCCCC1.CC1(Cc2cc(C(=O)O)nc(C(C)(C)c3cccc(-c4[c-]cc(F)nc4F)n3)c2)CCCCC1.CCC1(Cc2cc(-n3[c-]nc(C(C)(C)C)n3)nc(C(C)(C)c3cccc(-c4[c-]cc(F)cc4F)n3)c2)CCCCC1.CCCCCCCCCCCCC1(Cc2cc(-c3cc(C(F)(F)F)n[n-]3)nc(C(C)(C)c3cccc(-c4[c-]cc(F)cc4F)n3)c2)CCCC1.[Pt+2].[Pt+2].[Pt].[Pt].
What is the InChIKey of CID 158462407?
The InChIKey is KYJZZUDAQLCUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N5.C41H49F5N4.C34H39F2N5.C27H28F2N3O2.4Pt/c1-34(2)43(45(5)24-12-8-13-25-45)36-30-48-50(31-36)39-21-17-23-41(29-39)51(37-18-10-7-11-19-37)40-22-16-20-38(28-40)49-32-42(47-33-49)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(39-30(19-23)41-22-37-31(40-41)32(2,3)4)33(5,6)28-13-11-12-27(38-28)25-15-14-24(35)20-26(25)36;1-26(2,21-9-7-8-19(30-21)18-10-11-23(28)32-24(18)29)22-15-17(14-20(31-22)25(33)34)16-27(3)12-5-4-6-13-27;;;;/h7,10-11,16-23,30-32,34-35,43-44H,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;7-9,11,14-15H,4-6,12-13,16H2,1-3H3,(H,33,34);;;;/q-3;2*-2;-1;;;2*+2.
What are the key properties of CID 158462407?
CID 158462407 has a molecular weight of 3172.41 g/mol, XLogP of 38.62, 41 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158462407 is sourced from PubChem (CID 158462407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).