CID 157339876

C149H119N17O2Pt5-2 — CID 157339876

IUPAC—
SMILESCC(C)(C)c1cc[c-]c(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5cc(C(C)(C)C)ccc5O)nc4c3n2)c1.CC(C)(C)c1cc[c-]c(C(C)(C)c2ccc3ccc4ccc(-c5ccccc5O)nc4c3n2)c1.CN(C)c1cc[c-]c(-c2ccc3ccc4ccc(-c5[c-]cccc5)nc4c3n2)c1.[C-]#[N+]c1cc2[c-]c(c1)C(C)(C)c1[c-]c(cc(C#N)c1)-n1ccc(n1)C(C)(C)c1ccn-2n1.[C-]#[N+]c1cc[c-]c(/C=N/c2ccccc2/N=C/c2[c-]ccc(C#N)c2)c1.[Pt+2].[Pt+2].[Pt+2].[Pt].[Pt]
InChIInChI=1S/C44H39N2O.C31H29N2O.C26H20N6.C26H19N3.C22H12N4.5Pt/c1-43(2,3)31-19-13-18-30(24-31)38-26-35(28-14-9-7-10-15-28)33-21-22-34-36(29-16-11-8-12-17-29)27-39(46-42(34)41(33)45-38)37-25-32(44(4,5)6)20-23-40(37)47;1-30(2,3)22-9-8-10-23(19-22)31(4,5)27-18-16-21-14-13-20-15-17-25(32-28(20)29(21)33-27)24-11-6-7-12-26(24)34;1-25(2)18-10-17(16-27)11-21(13-18)31-8-6-23(29-31)26(3,4)24-7-9-32(30-24)22-14-19(25)12-20(15-22)28-5;1-29(2)22-10-6-9-21(17-22)24-16-14-20-12-11-19-13-15-23(18-7-4-3-5-8-18)27-25(19)26(20)28-24;1-24-20-9-5-8-19(13-20)16-26-22-11-3-2-10-21(22)25-15-18-7-4-6-17(12-18)14-23;;;;;/h7-17,19-27,47H,1-6H3;6-9,11-19,34H,1-5H3;6-12,15H,1-4H3;3-7,10-17H,1-2H3;2-6,9-13,15-16H;;;;;/q2*-1;3*-2;;;3*+2/b;;;;25-15+,26-16+;;;;;
InChIKeyJMNVKDQXOIFMQG-NBTNPFPYSA-N
MW3155.10 g/mol
LogP35.16
Rot. Bonds14

About CID 157339876

CID 157339876 (PubChem CID 157339876) has the molecular formula C149H119N17O2Pt5-2 and a molecular weight of 3155.10 g/mol.

Molecular Properties

Compound NameCID 157339876
PubChem CID157339876
Molecular FormulaC149H119N17O2Pt5-2
Molecular Weight3155.10 g/mol
Exact Mass3152.80
IUPAC Name—
SMILESCC(C)(C)c1cc[c-]c(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5cc(C(C)(C)C)ccc5O)nc4c3n2)c1.CC(C)(C)c1cc[c-]c(C(C)(C)c2ccc3ccc4ccc(-c5ccccc5O)nc4c3n2)c1.CN(C)c1cc[c-]c(-c2ccc3ccc4ccc(-c5[c-]cccc5)nc4c3n2)c1.[C-]#[N+]c1cc2[c-]c(c1)C(C)(C)c1[c-]c(cc(C#N)c1)-n1ccc(n1)C(C)(C)c1ccn-2n1.[C-]#[N+]c1cc[c-]c(/C=N/c2ccccc2/N=C/c2[c-]ccc(C#N)c2)c1.[Pt+2].[Pt+2].[Pt+2].[Pt].[Pt]
InChIInChI=1S/C44H39N2O.C31H29N2O.C26H20N6.C26H19N3.C22H12N4.5Pt/c1-43(2,3)31-19-13-18-30(24-31)38-26-35(28-14-9-7-10-15-28)33-21-22-34-36(29-16-11-8-12-17-29)27-39(46-42(34)41(33)45-38)37-25-32(44(4,5)6)20-23-40(37)47;1-30(2,3)22-9-8-10-23(19-22)31(4,5)27-18-16-21-14-13-20-15-17-25(32-28(20)29(21)33-27)24-11-6-7-12-26(24)34;1-25(2)18-10-17(16-27)11-21(13-18)31-8-6-23(29-31)26(3,4)24-7-9-32(30-24)22-14-19(25)12-20(15-22)28-5;1-29(2)22-10-6-9-21(17-22)24-16-14-20-12-11-19-13-15-23(18-7-4-3-5-8-18)27-25(19)26(20)28-24;1-24-20-9-5-8-19(13-20)16-26-22-11-3-2-10-21(22)25-15-18-7-4-6-17(12-18)14-23;;;;;/h7-17,19-27,47H,1-6H3;6-9,11-19,34H,1-5H3;6-12,15H,1-4H3;3-7,10-17H,1-2H3;2-6,9-13,15-16H;;;;;/q2*-1;3*-2;;;3*+2/b;;;;25-15+,26-16+;;;;;
InChIKeyJMNVKDQXOIFMQG-NBTNPFPYSA-N
XLogP35.16
TPSA237.70 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003155.10
LogP ≤ 535.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze CID 157339876 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 157339876?
The IUPAC name of CID 157339876 (CID 157339876) is not available.
What is the SMILES notation for CID 157339876?
The canonical SMILES for CID 157339876 is CC(C)(C)c1cc[c-]c(-c2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(-c5cc(C(C)(C)C)ccc5O)nc4c3n2)c1.CC(C)(C)c1cc[c-]c(C(C)(C)c2ccc3ccc4ccc(-c5ccccc5O)nc4c3n2)c1.CN(C)c1cc[c-]c(-c2ccc3ccc4ccc(-c5[c-]cccc5)nc4c3n2)c1.[C-]#[N+]c1cc2[c-]c(c1)C(C)(C)c1[c-]c(cc(C#N)c1)-n1ccc(n1)C(C)(C)c1ccn-2n1.[C-]#[N+]c1cc[c-]c(/C=N/c2ccccc2/N=C/c2[c-]ccc(C#N)c2)c1.[Pt+2].[Pt+2].[Pt+2].[Pt].[Pt].
What is the InChIKey of CID 157339876?
The InChIKey is JMNVKDQXOIFMQG-NBTNPFPYSA-N. The full InChI is InChI=1S/C44H39N2O.C31H29N2O.C26H20N6.C26H19N3.C22H12N4.5Pt/c1-43(2,3)31-19-13-18-30(24-31)38-26-35(28-14-9-7-10-15-28)33-21-22-34-36(29-16-11-8-12-17-29)27-39(46-42(34)41(33)45-38)37-25-32(44(4,5)6)20-23-40(37)47;1-30(2,3)22-9-8-10-23(19-22)31(4,5)27-18-16-21-14-13-20-15-17-25(32-28(20)29(21)33-27)24-11-6-7-12-26(24)34;1-25(2)18-10-17(16-27)11-21(13-18)31-8-6-23(29-31)26(3,4)24-7-9-32(30-24)22-14-19(25)12-20(15-22)28-5;1-29(2)22-10-6-9-21(17-22)24-16-14-20-12-11-19-13-15-23(18-7-4-3-5-8-18)27-25(19)26(20)28-24;1-24-20-9-5-8-19(13-20)16-26-22-11-3-2-10-21(22)25-15-18-7-4-6-17(12-18)14-23;;;;;/h7-17,19-27,47H,1-6H3;6-9,11-19,34H,1-5H3;6-12,15H,1-4H3;3-7,10-17H,1-2H3;2-6,9-13,15-16H;;;;;/q2*-1;3*-2;;;3*+2/b;;;;25-15+,26-16+;;;;;.
What are the key properties of CID 157339876?
CID 157339876 has a molecular weight of 3155.10 g/mol, XLogP of 35.16, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157339876 is sourced from PubChem (CID 157339876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).