CID 158684061

C178H134N18O5Pt5 — CID 158684061

IUPAC—
SMILESCC(C)(C)c1ccc(Oc2[c-]c(-c3ccccn3)c(C(C)(C)C)cc2)[c-]c1-c1ccccn1.CC(C)(C)c1ccnc(-c2[c-]c(Oc3[c-]c(-c4cc(C(C)(C)C)ccn4)c4ccccc4c3)cc3ccccc23)c1.CC(C)(C)c1ccnc(-c2[c-]c(Oc3[c-]c(-c4cc(C(C)(C)C)ccn4)cc4ccccc34)c3ccccc3c2)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2cccnc2n2c4ccccc4nc32)ccc2c1c1nc3ccccc3n1c1ncccc21.[c-]1c(Oc2[c-]c3c(cc2)c2ncccc2n2c4ccccc4nc32)ccc2c1c1nc3ccccc3n1c1cccnc21
InChIInChI=1S/2C38H34N2O.2C36H18N6O.C30H30N2O.5Pt/c1-37(2,3)29-15-17-39-33(23-29)27-19-25-11-7-9-13-31(25)35(21-27)41-36-22-28(20-26-12-8-10-14-32(26)36)34-24-30(16-18-40-34)38(4,5)6;1-37(2,3)27-15-17-39-35(21-27)33-23-29(19-25-11-7-9-13-31(25)33)41-30-20-26-12-8-10-14-32(26)34(24-30)36-22-28(16-18-40-36)38(4,5)6;1-3-11-31-29(9-1)39-35-27-19-21(13-15-23(27)25-7-5-17-37-33(25)41(31)35)43-22-14-16-24-26-8-6-18-38-34(26)42-32-12-4-2-10-30(32)40-36(42)28(24)20-22;1-3-9-29-27(7-1)39-35-25-19-21(13-15-23(25)33-31(41(29)35)11-5-17-37-33)43-22-14-16-24-26(20-22)36-40-28-8-2-4-10-30(28)42(36)32-12-6-18-38-34(24)32;1-29(2,3)25-15-13-21(19-23(25)27-11-7-9-17-31-27)33-22-14-16-26(30(4,5)6)24(20-22)28-12-8-10-18-32-28;;;;;/h7-20,23-24H,1-6H3;7-22H,1-6H3;2*1-18H;7-18H,1-6H3;;;;;/q5*-2;5*+2
InChIKeyGVHQYBQZKCHZJF-UHFFFAOYSA-N
MW3580.54 g/mol
LogP44.16
Rot. Bonds16

About CID 158684061

CID 158684061 (PubChem CID 158684061) has the molecular formula C178H134N18O5Pt5 and a molecular weight of 3580.54 g/mol.

Molecular Properties

Compound NameCID 158684061
PubChem CID158684061
Molecular FormulaC178H134N18O5Pt5
Molecular Weight3580.54 g/mol
Exact Mass3577.90
IUPAC Name—
SMILESCC(C)(C)c1ccc(Oc2[c-]c(-c3ccccn3)c(C(C)(C)C)cc2)[c-]c1-c1ccccn1.CC(C)(C)c1ccnc(-c2[c-]c(Oc3[c-]c(-c4cc(C(C)(C)C)ccn4)c4ccccc4c3)cc3ccccc23)c1.CC(C)(C)c1ccnc(-c2[c-]c(Oc3[c-]c(-c4cc(C(C)(C)C)ccn4)cc4ccccc34)c3ccccc3c2)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2cccnc2n2c4ccccc4nc32)ccc2c1c1nc3ccccc3n1c1ncccc21.[c-]1c(Oc2[c-]c3c(cc2)c2ncccc2n2c4ccccc4nc32)ccc2c1c1nc3ccccc3n1c1cccnc21
InChIInChI=1S/2C38H34N2O.2C36H18N6O.C30H30N2O.5Pt/c1-37(2,3)29-15-17-39-33(23-29)27-19-25-11-7-9-13-31(25)35(21-27)41-36-22-28(20-26-12-8-10-14-32(26)36)34-24-30(16-18-40-34)38(4,5)6;1-37(2,3)27-15-17-39-35(21-27)33-23-29(19-25-11-7-9-13-31(25)33)41-30-20-26-12-8-10-14-32(26)34(24-30)36-22-28(16-18-40-36)38(4,5)6;1-3-11-31-29(9-1)39-35-27-19-21(13-15-23(27)25-7-5-17-37-33(25)41(31)35)43-22-14-16-24-26-8-6-18-38-34(26)42-32-12-4-2-10-30(32)40-36(42)28(24)20-22;1-3-9-29-27(7-1)39-35-25-19-21(13-15-23(25)33-31(41(29)35)11-5-17-37-33)43-22-14-16-24-26(20-22)36-40-28-8-2-4-10-30(28)42(36)32-12-6-18-38-34(24)32;1-29(2,3)25-15-13-21(19-23(25)27-11-7-9-17-31-27)33-22-14-16-26(30(4,5)6)24(20-22)28-12-8-10-18-32-28;;;;;/h7-20,23-24H,1-6H3;7-22H,1-6H3;2*1-18H;7-18H,1-6H3;;;;;/q5*-2;5*+2
InChIKeyGVHQYBQZKCHZJF-UHFFFAOYSA-N
XLogP44.16
TPSA244.25 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003580.54
LogP ≤ 544.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

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 158684061?
The IUPAC name of CID 158684061 (CID 158684061) is not available.
What is the SMILES notation for CID 158684061?
The canonical SMILES for CID 158684061 is CC(C)(C)c1ccc(Oc2[c-]c(-c3ccccn3)c(C(C)(C)C)cc2)[c-]c1-c1ccccn1.CC(C)(C)c1ccnc(-c2[c-]c(Oc3[c-]c(-c4cc(C(C)(C)C)ccn4)c4ccccc4c3)cc3ccccc23)c1.CC(C)(C)c1ccnc(-c2[c-]c(Oc3[c-]c(-c4cc(C(C)(C)C)ccn4)cc4ccccc34)c3ccccc3c2)c1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2cccnc2n2c4ccccc4nc32)ccc2c1c1nc3ccccc3n1c1ncccc21.[c-]1c(Oc2[c-]c3c(cc2)c2ncccc2n2c4ccccc4nc32)ccc2c1c1nc3ccccc3n1c1cccnc21.
What is the InChIKey of CID 158684061?
The InChIKey is GVHQYBQZKCHZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H34N2O.2C36H18N6O.C30H30N2O.5Pt/c1-37(2,3)29-15-17-39-33(23-29)27-19-25-11-7-9-13-31(25)35(21-27)41-36-22-28(20-26-12-8-10-14-32(26)36)34-24-30(16-18-40-34)38(4,5)6;1-37(2,3)27-15-17-39-35(21-27)33-23-29(19-25-11-7-9-13-31(25)33)41-30-20-26-12-8-10-14-32(26)34(24-30)36-22-28(16-18-40-36)38(4,5)6;1-3-11-31-29(9-1)39-35-27-19-21(13-15-23(27)25-7-5-17-37-33(25)41(31)35)43-22-14-16-24-26-8-6-18-38-34(26)42-32-12-4-2-10-30(32)40-36(42)28(24)20-22;1-3-9-29-27(7-1)39-35-25-19-21(13-15-23(25)33-31(41(29)35)11-5-17-37-33)43-22-14-16-24-26(20-22)36-40-28-8-2-4-10-30(28)42(36)32-12-6-18-38-34(24)32;1-29(2,3)25-15-13-21(19-23(25)27-11-7-9-17-31-27)33-22-14-16-26(30(4,5)6)24(20-22)28-12-8-10-18-32-28;;;;;/h7-20,23-24H,1-6H3;7-22H,1-6H3;2*1-18H;7-18H,1-6H3;;;;;/q5*-2;5*+2.
What are the key properties of CID 158684061?
CID 158684061 has a molecular weight of 3580.54 g/mol, XLogP of 44.16, 16 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158684061 is sourced from PubChem (CID 158684061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).