CID 157139580

C176H133N19O6Pt5 — CID 157139580

IUPAC—
SMILESC.C.C.C.C.C.CC(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)c4cc(C(C)C)cc6c4n4c(cnc54)CC6)ccc3c3ccccc32)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(-n2c3[c-]c(Oc4ccccn4)ccc3c3ccccc32)ccc2c1c1ncc3n1c1c(cccc21)CC3.[c-]1c(Oc2[c-]c3c(cc2)c2cccc4c2n2c(cnc32)CC4)cccc1-n1c2ccccc2c2cccnc21.[c-]1c(Oc2[c-]c3c(cc2)c2cccc4c2n2c(cnc32)CC4)cccc1Oc1ccccn1.[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2ccccn2)ccc2c1c1ncc3n1c1c(cccc21)CC3
InChIInChI=1S/C40H32N4O.3C34H20N4O.C28H17N3O2.6CH4.5Pt/c1-23(2)25-15-16-41-38(19-25)44-36-8-6-5-7-32(36)33-14-12-30(21-37(33)44)45-29-11-13-31-34-18-27(24(3)4)17-26-9-10-28-22-42-40(35(31)20-29)43(28)39(26)34;1-2-12-31-27(9-1)29-11-5-17-35-33(29)37(31)22-7-4-8-24(18-22)39-25-15-16-26-28-10-3-6-21-13-14-23-20-36-34(30(26)19-25)38(23)32(21)28;1-2-9-30-26(7-1)27-16-14-24(39-32-10-3-4-17-35-32)19-31(27)37(30)22-13-15-25-28-8-5-6-21-11-12-23-20-36-34(29(25)18-22)38(23)33(21)28;1-2-9-30-26(7-1)27-16-14-24(19-31(27)38(30)32-10-3-4-17-35-32)39-23-13-15-25-28-8-5-6-21-11-12-22-20-36-34(29(25)18-23)37(22)33(21)28;1-2-14-29-26(9-1)33-21-7-4-6-20(15-21)32-22-12-13-23-24-8-3-5-18-10-11-19-17-30-28(25(23)16-22)31(19)27(18)24;;;;;;;;;;;/h5-8,11-19,22-24H,9-10H2,1-4H3;1-12,15-17,20H,13-14H2;2*1-10,13-17,20H,11-12H2;1-9,12-14,17H,10-11H2;6*1H4;;;;;/q5*-2;;;;;;;5*+2
InChIKeyWXCSXTQXBVIYBT-UHFFFAOYSA-N
MW3585.52 g/mol
LogP42.87
Rot. Bonds18

About CID 157139580

CID 157139580 (PubChem CID 157139580) has the molecular formula C176H133N19O6Pt5 and a molecular weight of 3585.52 g/mol.

Molecular Properties

Compound NameCID 157139580
PubChem CID157139580
Molecular FormulaC176H133N19O6Pt5
Molecular Weight3585.52 g/mol
Exact Mass3582.89
IUPAC Name—
SMILESC.C.C.C.C.C.CC(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)c4cc(C(C)C)cc6c4n4c(cnc54)CC6)ccc3c3ccccc32)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(-n2c3[c-]c(Oc4ccccn4)ccc3c3ccccc32)ccc2c1c1ncc3n1c1c(cccc21)CC3.[c-]1c(Oc2[c-]c3c(cc2)c2cccc4c2n2c(cnc32)CC4)cccc1-n1c2ccccc2c2cccnc21.[c-]1c(Oc2[c-]c3c(cc2)c2cccc4c2n2c(cnc32)CC4)cccc1Oc1ccccn1.[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2ccccn2)ccc2c1c1ncc3n1c1c(cccc21)CC3
InChIInChI=1S/C40H32N4O.3C34H20N4O.C28H17N3O2.6CH4.5Pt/c1-23(2)25-15-16-41-38(19-25)44-36-8-6-5-7-32(36)33-14-12-30(21-37(33)44)45-29-11-13-31-34-18-27(24(3)4)17-26-9-10-28-22-42-40(35(31)20-29)43(28)39(26)34;1-2-12-31-27(9-1)29-11-5-17-35-33(29)37(31)22-7-4-8-24(18-22)39-25-15-16-26-28-10-3-6-21-13-14-23-20-36-34(30(26)19-25)38(23)32(21)28;1-2-9-30-26(7-1)27-16-14-24(39-32-10-3-4-17-35-32)19-31(27)37(30)22-13-15-25-28-8-5-6-21-11-12-23-20-36-34(29(25)18-22)38(23)33(21)28;1-2-9-30-26(7-1)27-16-14-24(19-31(27)38(30)32-10-3-4-17-35-32)39-23-13-15-25-28-8-5-6-21-11-12-22-20-36-34(29(25)18-23)37(22)33(21)28;1-2-14-29-26(9-1)33-21-7-4-6-20(15-21)32-22-12-13-23-24-8-3-5-18-10-11-19-17-30-28(25(23)16-22)31(19)27(18)24;;;;;;;;;;;/h5-8,11-19,22-24H,9-10H2,1-4H3;1-12,15-17,20H,13-14H2;2*1-10,13-17,20H,11-12H2;1-9,12-14,17H,10-11H2;6*1H4;;;;;/q5*-2;;;;;;;5*+2
InChIKeyWXCSXTQXBVIYBT-UHFFFAOYSA-N
XLogP42.87
TPSA226.05 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003585.52
LogP ≤ 542.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 157139580?
The IUPAC name of CID 157139580 (CID 157139580) is not available.
What is the SMILES notation for CID 157139580?
The canonical SMILES for CID 157139580 is C.C.C.C.C.C.CC(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)c4cc(C(C)C)cc6c4n4c(cnc54)CC6)ccc3c3ccccc32)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(-n2c3[c-]c(Oc4ccccn4)ccc3c3ccccc32)ccc2c1c1ncc3n1c1c(cccc21)CC3.[c-]1c(Oc2[c-]c3c(cc2)c2cccc4c2n2c(cnc32)CC4)cccc1-n1c2ccccc2c2cccnc21.[c-]1c(Oc2[c-]c3c(cc2)c2cccc4c2n2c(cnc32)CC4)cccc1Oc1ccccn1.[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2ccccn2)ccc2c1c1ncc3n1c1c(cccc21)CC3.
What is the InChIKey of CID 157139580?
The InChIKey is WXCSXTQXBVIYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N4O.3C34H20N4O.C28H17N3O2.6CH4.5Pt/c1-23(2)25-15-16-41-38(19-25)44-36-8-6-5-7-32(36)33-14-12-30(21-37(33)44)45-29-11-13-31-34-18-27(24(3)4)17-26-9-10-28-22-42-40(35(31)20-29)43(28)39(26)34;1-2-12-31-27(9-1)29-11-5-17-35-33(29)37(31)22-7-4-8-24(18-22)39-25-15-16-26-28-10-3-6-21-13-14-23-20-36-34(30(26)19-25)38(23)32(21)28;1-2-9-30-26(7-1)27-16-14-24(39-32-10-3-4-17-35-32)19-31(27)37(30)22-13-15-25-28-8-5-6-21-11-12-23-20-36-34(29(25)18-22)38(23)33(21)28;1-2-9-30-26(7-1)27-16-14-24(19-31(27)38(30)32-10-3-4-17-35-32)39-23-13-15-25-28-8-5-6-21-11-12-22-20-36-34(29(25)18-23)37(22)33(21)28;1-2-14-29-26(9-1)33-21-7-4-6-20(15-21)32-22-12-13-23-24-8-3-5-18-10-11-19-17-30-28(25(23)16-22)31(19)27(18)24;;;;;;;;;;;/h5-8,11-19,22-24H,9-10H2,1-4H3;1-12,15-17,20H,13-14H2;2*1-10,13-17,20H,11-12H2;1-9,12-14,17H,10-11H2;6*1H4;;;;;/q5*-2;;;;;;;5*+2.
What are the key properties of CID 157139580?
CID 157139580 has a molecular weight of 3585.52 g/mol, XLogP of 42.87, 18 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157139580 is sourced from PubChem (CID 157139580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).