CID 157177596

C140H109N15PdPt — CID 157177596

IUPAC—
SMILESC.C.CC1(C)c2cc3c4ccccc4n(-c4ccccn4)c3[c-]c2N(c2[c-]c3c(cc2)c2cccc4c2n3-c2ncccc2C4(C)C)c2ccccc21.CC1(C)c2cc3c4ccccc4n(-c4ccccn4)c3[c-]c2N(c2[c-]c3c(cc2)c2cccc4c2n3-c2ncccc2C4(C)C)c2ccccc21.CC1(C)c2ccccc2N(c2ccc3c4cccc5c4n(c3c2)-c2ncccc2C5(C)C)c2cc3c(cc21)c1ccccc1n3-c1ccccn1.[Pd+2].[Pt+2]
InChIInChI=1S/C46H35N5.2C46H33N5.2CH4.Pd.Pt/c3*1-45(2)33-15-6-8-19-38(33)49(41-27-40-32(26-36(41)45)29-13-5-7-18-37(29)50(40)42-20-9-10-23-47-42)28-21-22-30-31-14-11-16-34-43(31)51(39(30)25-28)44-35(46(34,3)4)17-12-24-48-44;;;;/h5-27H,1-4H3;2*5-24,26H,1-4H3;2*1H4;;/q;2*-2;;;2*+2
InChIKeyZLXMSUCDURDDPD-UHFFFAOYSA-N
MW2303.01 g/mol
LogP34.73
Rot. Bonds6

About CID 157177596

CID 157177596 (PubChem CID 157177596) has the molecular formula C140H109N15PdPt and a molecular weight of 2303.01 g/mol.

Molecular Properties

Compound NameCID 157177596
PubChem CID157177596
Molecular FormulaC140H109N15PdPt
Molecular Weight2303.01 g/mol
Exact Mass2300.77
IUPAC Name—
SMILESC.C.CC1(C)c2cc3c4ccccc4n(-c4ccccn4)c3[c-]c2N(c2[c-]c3c(cc2)c2cccc4c2n3-c2ncccc2C4(C)C)c2ccccc21.CC1(C)c2cc3c4ccccc4n(-c4ccccn4)c3[c-]c2N(c2[c-]c3c(cc2)c2cccc4c2n3-c2ncccc2C4(C)C)c2ccccc21.CC1(C)c2ccccc2N(c2ccc3c4cccc5c4n(c3c2)-c2ncccc2C5(C)C)c2cc3c(cc21)c1ccccc1n3-c1ccccn1.[Pd+2].[Pt+2]
InChIInChI=1S/C46H35N5.2C46H33N5.2CH4.Pd.Pt/c3*1-45(2)33-15-6-8-19-38(33)49(41-27-40-32(26-36(41)45)29-13-5-7-18-37(29)50(40)42-20-9-10-23-47-42)28-21-22-30-31-14-11-16-34-43(31)51(39(30)25-28)44-35(46(34,3)4)17-12-24-48-44;;;;/h5-27H,1-4H3;2*5-24,26H,1-4H3;2*1H4;;/q;2*-2;;;2*+2
InChIKeyZLXMSUCDURDDPD-UHFFFAOYSA-N
XLogP34.73
TPSA116.64 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002303.01
LogP ≤ 534.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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 157177596?
The IUPAC name of CID 157177596 (CID 157177596) is not available.
What is the SMILES notation for CID 157177596?
The canonical SMILES for CID 157177596 is C.C.CC1(C)c2cc3c4ccccc4n(-c4ccccn4)c3[c-]c2N(c2[c-]c3c(cc2)c2cccc4c2n3-c2ncccc2C4(C)C)c2ccccc21.CC1(C)c2cc3c4ccccc4n(-c4ccccn4)c3[c-]c2N(c2[c-]c3c(cc2)c2cccc4c2n3-c2ncccc2C4(C)C)c2ccccc21.CC1(C)c2ccccc2N(c2ccc3c4cccc5c4n(c3c2)-c2ncccc2C5(C)C)c2cc3c(cc21)c1ccccc1n3-c1ccccn1.[Pd+2].[Pt+2].
What is the InChIKey of CID 157177596?
The InChIKey is ZLXMSUCDURDDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35N5.2C46H33N5.2CH4.Pd.Pt/c3*1-45(2)33-15-6-8-19-38(33)49(41-27-40-32(26-36(41)45)29-13-5-7-18-37(29)50(40)42-20-9-10-23-47-42)28-21-22-30-31-14-11-16-34-43(31)51(39(30)25-28)44-35(46(34,3)4)17-12-24-48-44;;;;/h5-27H,1-4H3;2*5-24,26H,1-4H3;2*1H4;;/q;2*-2;;;2*+2.
What are the key properties of CID 157177596?
CID 157177596 has a molecular weight of 2303.01 g/mol, XLogP of 34.73, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157177596 is sourced from PubChem (CID 157177596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).