CID 158272322

C126H113EuF9N26O4Pt4S — CID 158272322

IUPAC—
SMILESCC(C)(C)c1c[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]cc(C(C)(C)C)n4)n3)n2)n1.CC(C)(C)c1n[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]nc(C(C)(C)C)n4)n3)n2)n1.CC(C)(C1C=CN(c2[c-]ccc3c2oc2ccccc23)[N-]1)C1C=CN(c2[c-]ccc3c2oc2ccccc23)[N-]1.CC(C)(c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1)c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1.O=C(C=C(O)c1cccs1)C(F)(F)F.[Eu].[Pt+2].[Pt+2].[Pt+2].[Pt+4].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C33H24N4O2.C27H32N6.C25H30N8.C21H14F6N6.C12H8N2.C8H5F3O2S.Eu.4Pt/c1-33(2,29-17-19-36(34-29)25-13-7-11-23-21-9-3-5-15-27(21)38-31(23)25)30-18-20-37(35-30)26-14-8-12-24-22-10-4-6-16-28(22)39-32(24)26;1-25(2,3)19-15-17-32(30-19)23-13-9-11-21(28-23)27(7,8)22-12-10-14-24(29-22)33-18-16-20(31-33)26(4,5)6;1-23(2,3)21-26-15-32(30-21)19-13-9-11-17(28-19)25(7,8)18-12-10-14-20(29-18)33-16-27-22(31-33)24(4,5)6;1-19(2,13-5-3-7-17(28-13)32-11-9-15(30-32)20(22,23)24)14-6-4-8-18(29-14)33-12-10-16(31-33)21(25,26)27;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;;;;;/h3-12,15-20,29-30H,1-2H3;9-16H,1-8H3;9-14H,1-8H3;3-10H,1-2H3;1-8H;1-4,12H;;;;;/q-4;3*-2;;;;3*+2;+4
InChIKeyRXCXINPNYMGPRF-UHFFFAOYSA-N
MW3190.79 g/mol
LogP28.69
Rot. Bonds18

About CID 158272322

CID 158272322 (PubChem CID 158272322) has the molecular formula C126H113EuF9N26O4Pt4S and a molecular weight of 3190.79 g/mol.

Molecular Properties

Compound NameCID 158272322
PubChem CID158272322
Molecular FormulaC126H113EuF9N26O4Pt4S
Molecular Weight3190.79 g/mol
Exact Mass3189.68
IUPAC Name—
SMILESCC(C)(C)c1c[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]cc(C(C)(C)C)n4)n3)n2)n1.CC(C)(C)c1n[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]nc(C(C)(C)C)n4)n3)n2)n1.CC(C)(C1C=CN(c2[c-]ccc3c2oc2ccccc23)[N-]1)C1C=CN(c2[c-]ccc3c2oc2ccccc23)[N-]1.CC(C)(c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1)c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1.O=C(C=C(O)c1cccs1)C(F)(F)F.[Eu].[Pt+2].[Pt+2].[Pt+2].[Pt+4].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C33H24N4O2.C27H32N6.C25H30N8.C21H14F6N6.C12H8N2.C8H5F3O2S.Eu.4Pt/c1-33(2,29-17-19-36(34-29)25-13-7-11-23-21-9-3-5-15-27(21)38-31(23)25)30-18-20-37(35-30)26-14-8-12-24-22-10-4-6-16-28(22)39-32(24)26;1-25(2,3)19-15-17-32(30-19)23-13-9-11-21(28-23)27(7,8)22-12-10-14-24(29-22)33-18-16-20(31-33)26(4,5)6;1-23(2,3)21-26-15-32(30-21)19-13-9-11-17(28-19)25(7,8)18-12-10-14-20(29-18)33-16-27-22(31-33)24(4,5)6;1-19(2,13-5-3-7-17(28-13)32-11-9-15(30-32)20(22,23)24)14-6-4-8-18(29-14)33-12-10-16(31-33)21(25,26)27;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;;;;;/h3-12,15-20,29-30H,1-2H3;9-16H,1-8H3;9-14H,1-8H3;3-10H,1-2H3;1-8H;1-4,12H;;;;;/q-4;3*-2;;;;3*+2;+4
InChIKeyRXCXINPNYMGPRF-UHFFFAOYSA-N
XLogP28.69
TPSA334.08 Ų
H-Bond Donors1
H-Bond Acceptors29
Rotatable Bonds18
Heavy Atoms171
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003190.79
LogP ≤ 528.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158272322?
The IUPAC name of CID 158272322 (CID 158272322) is not available.
What is the SMILES notation for CID 158272322?
The canonical SMILES for CID 158272322 is CC(C)(C)c1c[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]cc(C(C)(C)C)n4)n3)n2)n1.CC(C)(C)c1n[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]nc(C(C)(C)C)n4)n3)n2)n1.CC(C)(C1C=CN(c2[c-]ccc3c2oc2ccccc23)[N-]1)C1C=CN(c2[c-]ccc3c2oc2ccccc23)[N-]1.CC(C)(c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1)c1cccc(-n2[c-]cc(C(F)(F)F)n2)n1.O=C(C=C(O)c1cccs1)C(F)(F)F.[Eu].[Pt+2].[Pt+2].[Pt+2].[Pt+4].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of CID 158272322?
The InChIKey is RXCXINPNYMGPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N4O2.C27H32N6.C25H30N8.C21H14F6N6.C12H8N2.C8H5F3O2S.Eu.4Pt/c1-33(2,29-17-19-36(34-29)25-13-7-11-23-21-9-3-5-15-27(21)38-31(23)25)30-18-20-37(35-30)26-14-8-12-24-22-10-4-6-16-28(22)39-32(24)26;1-25(2,3)19-15-17-32(30-19)23-13-9-11-21(28-23)27(7,8)22-12-10-14-24(29-22)33-18-16-20(31-33)26(4,5)6;1-23(2,3)21-26-15-32(30-21)19-13-9-11-17(28-19)25(7,8)18-12-10-14-20(29-18)33-16-27-22(31-33)24(4,5)6;1-19(2,13-5-3-7-17(28-13)32-11-9-15(30-32)20(22,23)24)14-6-4-8-18(29-14)33-12-10-16(31-33)21(25,26)27;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;;;;;/h3-12,15-20,29-30H,1-2H3;9-16H,1-8H3;9-14H,1-8H3;3-10H,1-2H3;1-8H;1-4,12H;;;;;/q-4;3*-2;;;;3*+2;+4.
What are the key properties of CID 158272322?
CID 158272322 has a molecular weight of 3190.79 g/mol, XLogP of 28.69, 18 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158272322 is sourced from PubChem (CID 158272322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).