CID 165008569

C77H120BCl10N15O21Pt6 — CID 165008569

IUPAC—
SMILESC.C.C.C[B]O.Cl[Pt+2]Cl.Cl[Pt+2]Cl.Cl[Pt+2]Cl.Cl[Pt+2]Cl.Cl[Pt+2]Cl.NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.O.O.O.O.O.O=C(O)CCC(=O)CCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.O=C(O)CCC(=O)CCCOCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.O=C(O)CCC(=O)O.[2H][Pt].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-]
InChIInChI=1S/C28H30N2O6.C23H21NO4.C18H16N2O.C4H6O4.CH4BO.3CH4.10ClH.10H2N.5H2O.6Pt.H/c31-24(13-14-28(34)35)9-5-18-36-19-16-26(32)29-17-15-27(33)30-20-23-8-2-1-6-21(23)11-12-22-7-3-4-10-25(22)30;25-20(14-15-23(27)28)9-5-11-22(26)24-16-19-8-2-1-6-17(19)12-13-18-7-3-4-10-21(18)24;19-12-11-18(21)20-13-16-7-2-1-5-14(16)9-10-15-6-3-4-8-17(15)20;5-3(6)1-2-4(7)8;1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-4,6-8,10H,5,9,13-20H2,(H,29,32)(H,34,35);1-4,6-8,10H,5,9,11,14-16H2,(H,27,28);1-8H,11-13,19H2;1-2H2,(H,5,6)(H,7,8);3H,1H3;3*1H4;10*1H;15*1H2;;;;;;;/q;;;;;;;;;;;;;;;;;;10*-1;;;;;;;5*+4;/p-10/i;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;1+1
InChIKeyHWNVSRICIVYOCL-DZFLOJLYSA-D
MW3128.71 g/mol
LogP20.03
Rot. Bonds25

About CID 165008569

CID 165008569 (PubChem CID 165008569) has the molecular formula C77H120BCl10N15O21Pt6 and a molecular weight of 3128.71 g/mol.

Molecular Properties

Compound NameCID 165008569
PubChem CID165008569
Molecular FormulaC77H120BCl10N15O21Pt6
Molecular Weight3128.71 g/mol
Exact Mass3122.37
IUPAC Name—
SMILESC.C.C.C[B]O.Cl[Pt+2]Cl.Cl[Pt+2]Cl.Cl[Pt+2]Cl.Cl[Pt+2]Cl.Cl[Pt+2]Cl.NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.O.O.O.O.O.O=C(O)CCC(=O)CCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.O=C(O)CCC(=O)CCCOCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.O=C(O)CCC(=O)O.[2H][Pt].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-]
InChIInChI=1S/C28H30N2O6.C23H21NO4.C18H16N2O.C4H6O4.CH4BO.3CH4.10ClH.10H2N.5H2O.6Pt.H/c31-24(13-14-28(34)35)9-5-18-36-19-16-26(32)29-17-15-27(33)30-20-23-8-2-1-6-21(23)11-12-22-7-3-4-10-25(22)30;25-20(14-15-23(27)28)9-5-11-22(26)24-16-19-8-2-1-6-17(19)12-13-18-7-3-4-10-21(18)24;19-12-11-18(21)20-13-16-7-2-1-5-14(16)9-10-15-6-3-4-8-17(15)20;5-3(6)1-2-4(7)8;1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-4,6-8,10H,5,9,13-20H2,(H,29,32)(H,34,35);1-4,6-8,10H,5,9,11,14-16H2,(H,27,28);1-8H,11-13,19H2;1-2H2,(H,5,6)(H,7,8);3H,1H3;3*1H4;10*1H;15*1H2;;;;;;;/q;;;;;;;;;;;;;;;;;;10*-1;;;;;;;5*+4;/p-10/i;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;1+1
InChIKeyHWNVSRICIVYOCL-DZFLOJLYSA-D
XLogP20.03
TPSA821.35 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003128.71
LogP ≤ 520.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165008569?
The IUPAC name of CID 165008569 (CID 165008569) is not available.
What is the SMILES notation for CID 165008569?
The canonical SMILES for CID 165008569 is C.C.C.C[B]O.Cl[Pt+2]Cl.Cl[Pt+2]Cl.Cl[Pt+2]Cl.Cl[Pt+2]Cl.Cl[Pt+2]Cl.NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.O.O.O.O.O.O=C(O)CCC(=O)CCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.O=C(O)CCC(=O)CCCOCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.O=C(O)CCC(=O)O.[2H][Pt].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].
What is the InChIKey of CID 165008569?
The InChIKey is HWNVSRICIVYOCL-DZFLOJLYSA-D. The full InChI is InChI=1S/C28H30N2O6.C23H21NO4.C18H16N2O.C4H6O4.CH4BO.3CH4.10ClH.10H2N.5H2O.6Pt.H/c31-24(13-14-28(34)35)9-5-18-36-19-16-26(32)29-17-15-27(33)30-20-23-8-2-1-6-21(23)11-12-22-7-3-4-10-25(22)30;25-20(14-15-23(27)28)9-5-11-22(26)24-16-19-8-2-1-6-17(19)12-13-18-7-3-4-10-21(18)24;19-12-11-18(21)20-13-16-7-2-1-5-14(16)9-10-15-6-3-4-8-17(15)20;5-3(6)1-2-4(7)8;1-2-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-4,6-8,10H,5,9,13-20H2,(H,29,32)(H,34,35);1-4,6-8,10H,5,9,11,14-16H2,(H,27,28);1-8H,11-13,19H2;1-2H2,(H,5,6)(H,7,8);3H,1H3;3*1H4;10*1H;15*1H2;;;;;;;/q;;;;;;;;;;;;;;;;;;10*-1;;;;;;;5*+4;/p-10/i;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;1+1.
What are the key properties of CID 165008569?
CID 165008569 has a molecular weight of 3128.71 g/mol, XLogP of 20.03, 25 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165008569 is sourced from PubChem (CID 165008569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).