CID 163583388

C180H149F3N18O4Pt4-12 — CID 163583388

IUPAC—
SMILESCN1C=CN(c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C4(c5ccccc5)C5CC6CC(C5)CC4C6)ccn3)ccc2)[CH-]1.CN1C=NN(c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C4(c5ccccc5)C5CC6CC(C5)CC4C6)ccn3)ccc2)[CH-]1.CN1[CH-]N(c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C4(c5ccccc5)C5CC6CC(C5)CC4C6)ccn3)ccc2)C=N1.FC(F)(F)c1ccc(N2[CH-]N(c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C5(c6ccccc6)C6CC7CC(C6)CC5C7)ccn4)ccc3)c3ccccc32)cc1.[Pt].[Pt].[Pt].[Pt]
InChIInChI=1S/C53H40F3N4O.C43H37N4O.2C42H36N5O.4Pt/c54-53(55,56)37-17-19-41(20-18-37)58-33-59(49-16-7-6-15-48(49)58)42-11-8-12-43(31-42)61-44-21-22-46-45-13-4-5-14-47(45)60(50(46)32-44)51-30-38(23-24-57-51)52(36-9-2-1-3-10-36)39-26-34-25-35(28-39)29-40(52)27-34;1-45-18-19-46(28-45)35-10-7-11-36(26-35)48-37-14-15-39-38-12-5-6-13-40(38)47(41(39)27-37)42-25-32(16-17-44-42)43(31-8-3-2-4-9-31)33-21-29-20-30(23-33)24-34(43)22-29;1-45-27-46(26-44-45)34-10-7-11-35(24-34)48-36-14-15-38-37-12-5-6-13-39(37)47(40(38)25-36)41-23-31(16-17-43-41)42(30-8-3-2-4-9-30)32-19-28-18-29(21-32)22-33(42)20-28;1-45-26-44-46(27-45)34-10-7-11-35(24-34)48-36-14-15-38-37-12-5-6-13-39(37)47(40(38)25-36)41-23-31(16-17-43-41)42(30-8-3-2-4-9-30)32-19-28-18-29(21-32)22-33(42)20-28;;;;/h1-24,30,33-35,39-40H,25-29H2;2-19,25,28-30,33-34H,20-24H2,1H3;2*2-17,23,26-29,32-33H,18-22H2,1H3;;;;/q4*-3;;;;
InChIKeyHSGLCSCOPFNTEX-UHFFFAOYSA-N
MW3465.60 g/mol
LogP41.64
Rot. Bonds25

About CID 163583388

CID 163583388 (PubChem CID 163583388) has the molecular formula C180H149F3N18O4Pt4-12 and a molecular weight of 3465.60 g/mol.

Molecular Properties

Compound NameCID 163583388
PubChem CID163583388
Molecular FormulaC180H149F3N18O4Pt4-12
Molecular Weight3465.60 g/mol
Exact Mass3463.06
IUPAC Name—
SMILESCN1C=CN(c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C4(c5ccccc5)C5CC6CC(C5)CC4C6)ccn3)ccc2)[CH-]1.CN1C=NN(c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C4(c5ccccc5)C5CC6CC(C5)CC4C6)ccn3)ccc2)[CH-]1.CN1[CH-]N(c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C4(c5ccccc5)C5CC6CC(C5)CC4C6)ccn3)ccc2)C=N1.FC(F)(F)c1ccc(N2[CH-]N(c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C5(c6ccccc6)C6CC7CC(C6)CC5C7)ccn4)ccc3)c3ccccc32)cc1.[Pt].[Pt].[Pt].[Pt]
InChIInChI=1S/C53H40F3N4O.C43H37N4O.2C42H36N5O.4Pt/c54-53(55,56)37-17-19-41(20-18-37)58-33-59(49-16-7-6-15-48(49)58)42-11-8-12-43(31-42)61-44-21-22-46-45-13-4-5-14-47(45)60(50(46)32-44)51-30-38(23-24-57-51)52(36-9-2-1-3-10-36)39-26-34-25-35(28-39)29-40(52)27-34;1-45-18-19-46(28-45)35-10-7-11-36(26-35)48-37-14-15-39-38-12-5-6-13-40(38)47(41(39)27-37)42-25-32(16-17-44-42)43(31-8-3-2-4-9-31)33-21-29-20-30(23-33)24-34(43)22-29;1-45-27-46(26-44-45)34-10-7-11-35(24-34)48-36-14-15-38-37-12-5-6-13-39(37)47(40(38)25-36)41-23-31(16-17-43-41)42(30-8-3-2-4-9-30)32-19-28-18-29(21-32)22-33(42)20-28;1-45-26-44-46(27-45)34-10-7-11-35(24-34)48-36-14-15-38-37-12-5-6-13-39(37)47(40(38)25-36)41-23-31(16-17-43-41)42(30-8-3-2-4-9-30)32-19-28-18-29(21-32)22-33(42)20-28;;;;/h1-24,30,33-35,39-40H,25-29H2;2-19,25,28-30,33-34H,20-24H2,1H3;2*2-17,23,26-29,32-33H,18-22H2,1H3;;;;/q4*-3;;;;
InChIKeyHSGLCSCOPFNTEX-UHFFFAOYSA-N
XLogP41.64
TPSA158.84 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms209
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003465.60
LogP ≤ 541.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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 163583388?
The IUPAC name of CID 163583388 (CID 163583388) is not available.
What is the SMILES notation for CID 163583388?
The canonical SMILES for CID 163583388 is CN1C=CN(c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C4(c5ccccc5)C5CC6CC(C5)CC4C6)ccn3)ccc2)[CH-]1.CN1C=NN(c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C4(c5ccccc5)C5CC6CC(C5)CC4C6)ccn3)ccc2)[CH-]1.CN1[CH-]N(c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C4(c5ccccc5)C5CC6CC(C5)CC4C6)ccn3)ccc2)C=N1.FC(F)(F)c1ccc(N2[CH-]N(c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C5(c6ccccc6)C6CC7CC(C6)CC5C7)ccn4)ccc3)c3ccccc32)cc1.[Pt].[Pt].[Pt].[Pt].
What is the InChIKey of CID 163583388?
The InChIKey is HSGLCSCOPFNTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40F3N4O.C43H37N4O.2C42H36N5O.4Pt/c54-53(55,56)37-17-19-41(20-18-37)58-33-59(49-16-7-6-15-48(49)58)42-11-8-12-43(31-42)61-44-21-22-46-45-13-4-5-14-47(45)60(50(46)32-44)51-30-38(23-24-57-51)52(36-9-2-1-3-10-36)39-26-34-25-35(28-39)29-40(52)27-34;1-45-18-19-46(28-45)35-10-7-11-36(26-35)48-37-14-15-39-38-12-5-6-13-40(38)47(41(39)27-37)42-25-32(16-17-44-42)43(31-8-3-2-4-9-31)33-21-29-20-30(23-33)24-34(43)22-29;1-45-27-46(26-44-45)34-10-7-11-35(24-34)48-36-14-15-38-37-12-5-6-13-39(37)47(40(38)25-36)41-23-31(16-17-43-41)42(30-8-3-2-4-9-30)32-19-28-18-29(21-32)22-33(42)20-28;1-45-26-44-46(27-45)34-10-7-11-35(24-34)48-36-14-15-38-37-12-5-6-13-39(37)47(40(38)25-36)41-23-31(16-17-43-41)42(30-8-3-2-4-9-30)32-19-28-18-29(21-32)22-33(42)20-28;;;;/h1-24,30,33-35,39-40H,25-29H2;2-19,25,28-30,33-34H,20-24H2,1H3;2*2-17,23,26-29,32-33H,18-22H2,1H3;;;;/q4*-3;;;;.
What are the key properties of CID 163583388?
CID 163583388 has a molecular weight of 3465.60 g/mol, XLogP of 41.64, 25 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163583388 is sourced from PubChem (CID 163583388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).