CID 163660295

C112H72N12O3Pt3 — CID 163660295

IUPAC—
SMILESCc1nc2c3[c-]c(Oc4[c-]c5c(cc4)c4cccc6c7c(-c8ccccc8)ccnc7n5c46)ccc3c3ccccc3n2c1C.Cc1nc2c3[c-]c(Oc4[c-]c5c(cc4)c4cccc6c7c(C(C)(C)C)ccnc7n5c46)ccc3c3ccccc3n2c1C.Cc1nc2c3[c-]c(Oc4[c-]c5c(cc4)c4cccc6c7cccnc7n5c46)ccc3c3ccccc3n2c1C.[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C40H24N4O.C38H28N4O.C34H20N4O.3Pt/c1-23-24(2)43-35-14-7-6-11-30(35)29-17-15-26(21-34(29)39(43)42-23)45-27-16-18-31-32-12-8-13-33-37-28(25-9-4-3-5-10-25)19-20-41-40(37)44(38(32)33)36(31)22-27;1-21-22(2)41-32-12-7-6-9-26(32)25-15-13-23(19-30(25)36(41)40-21)43-24-14-16-27-28-10-8-11-29-34-31(38(3,4)5)17-18-39-37(34)42(35(28)29)33(27)20-24;1-19-20(2)37-30-11-4-3-7-24(30)23-14-12-21(17-29(23)34(37)36-19)39-22-13-15-25-26-8-5-9-27-28-10-6-16-35-33(28)38(32(26)27)31(25)18-22;;;/h3-20H,1-2H3;6-18H,1-5H3;3-16H,1-2H3;;;/q3*-2;3*+2
InChIKeyGBSAOFMCTMAVHK-UHFFFAOYSA-N
MW2219.12 g/mol
LogP27.54
Rot. Bonds7

About CID 163660295

CID 163660295 (PubChem CID 163660295) has the molecular formula C112H72N12O3Pt3 and a molecular weight of 2219.12 g/mol.

Molecular Properties

Compound NameCID 163660295
PubChem CID163660295
Molecular FormulaC112H72N12O3Pt3
Molecular Weight2219.12 g/mol
Exact Mass2217.48
IUPAC Name—
SMILESCc1nc2c3[c-]c(Oc4[c-]c5c(cc4)c4cccc6c7c(-c8ccccc8)ccnc7n5c46)ccc3c3ccccc3n2c1C.Cc1nc2c3[c-]c(Oc4[c-]c5c(cc4)c4cccc6c7c(C(C)(C)C)ccnc7n5c46)ccc3c3ccccc3n2c1C.Cc1nc2c3[c-]c(Oc4[c-]c5c(cc4)c4cccc6c7cccnc7n5c46)ccc3c3ccccc3n2c1C.[Pt+2].[Pt+2].[Pt+2]
InChIInChI=1S/C40H24N4O.C38H28N4O.C34H20N4O.3Pt/c1-23-24(2)43-35-14-7-6-11-30(35)29-17-15-26(21-34(29)39(43)42-23)45-27-16-18-31-32-12-8-13-33-37-28(25-9-4-3-5-10-25)19-20-41-40(37)44(38(32)33)36(31)22-27;1-21-22(2)41-32-12-7-6-9-26(32)25-15-13-23(19-30(25)36(41)40-21)43-24-14-16-27-28-10-8-11-29-34-31(38(3,4)5)17-18-39-37(34)42(35(28)29)33(27)20-24;1-19-20(2)37-30-11-4-3-7-24(30)23-14-12-21(17-29(23)34(37)36-19)39-22-13-15-25-26-8-5-9-27-28-10-6-16-35-33(28)38(32(26)27)31(25)18-22;;;/h3-20H,1-2H3;6-18H,1-5H3;3-16H,1-2H3;;;/q3*-2;3*+2
InChIKeyGBSAOFMCTMAVHK-UHFFFAOYSA-N
XLogP27.54
TPSA131.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002219.12
LogP ≤ 527.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze CID 163660295 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 163660295?
The IUPAC name of CID 163660295 (CID 163660295) is not available.
What is the SMILES notation for CID 163660295?
The canonical SMILES for CID 163660295 is Cc1nc2c3[c-]c(Oc4[c-]c5c(cc4)c4cccc6c7c(-c8ccccc8)ccnc7n5c46)ccc3c3ccccc3n2c1C.Cc1nc2c3[c-]c(Oc4[c-]c5c(cc4)c4cccc6c7c(C(C)(C)C)ccnc7n5c46)ccc3c3ccccc3n2c1C.Cc1nc2c3[c-]c(Oc4[c-]c5c(cc4)c4cccc6c7cccnc7n5c46)ccc3c3ccccc3n2c1C.[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 163660295?
The InChIKey is GBSAOFMCTMAVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4O.C38H28N4O.C34H20N4O.3Pt/c1-23-24(2)43-35-14-7-6-11-30(35)29-17-15-26(21-34(29)39(43)42-23)45-27-16-18-31-32-12-8-13-33-37-28(25-9-4-3-5-10-25)19-20-41-40(37)44(38(32)33)36(31)22-27;1-21-22(2)41-32-12-7-6-9-26(32)25-15-13-23(19-30(25)36(41)40-21)43-24-14-16-27-28-10-8-11-29-34-31(38(3,4)5)17-18-39-37(34)42(35(28)29)33(27)20-24;1-19-20(2)37-30-11-4-3-7-24(30)23-14-12-21(17-29(23)34(37)36-19)39-22-13-15-25-26-8-5-9-27-28-10-6-16-35-33(28)38(32(26)27)31(25)18-22;;;/h3-20H,1-2H3;6-18H,1-5H3;3-16H,1-2H3;;;/q3*-2;3*+2.
What are the key properties of CID 163660295?
CID 163660295 has a molecular weight of 2219.12 g/mol, XLogP of 27.54, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163660295 is sourced from PubChem (CID 163660295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).