CID 156627313

C42H33N4O2Pt-3 — CID 156627313

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-c1cnn(-c2[c-]c3c(cc2)oc2ccc4oc5ccc(N6C=CN(c7ccccc7)[CH-]6)[c-]c5c4c23)c1.[Pt]
InChIInChI=1S/C42H33N4O2.Pt/c1-26(2)32-11-8-12-33(27(3)4)40(32)28-23-43-46(24-28)31-14-16-37-35(22-31)42-39(48-37)18-17-38-41(42)34-21-30(13-15-36(34)47-38)45-20-19-44(25-45)29-9-6-5-7-10-29;/h5-20,23-27H,1-4H3;/q-3;
InChIKeyCDMWKHBXSHKJPO-UHFFFAOYSA-N
MW820.83 g/mol
LogP11.10
Rot. Bonds6

About CID 156627313

CID 156627313 (PubChem CID 156627313) has the molecular formula C42H33N4O2Pt-3 and a molecular weight of 820.83 g/mol.

Molecular Properties

Compound NameCID 156627313
PubChem CID156627313
Molecular FormulaC42H33N4O2Pt-3
Molecular Weight820.83 g/mol
Exact Mass820.23
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-c1cnn(-c2[c-]c3c(cc2)oc2ccc4oc5ccc(N6C=CN(c7ccccc7)[CH-]6)[c-]c5c4c23)c1.[Pt]
InChIInChI=1S/C42H33N4O2.Pt/c1-26(2)32-11-8-12-33(27(3)4)40(32)28-23-43-46(24-28)31-14-16-37-35(22-31)42-39(48-37)18-17-38-41(42)34-21-30(13-15-36(34)47-38)45-20-19-44(25-45)29-9-6-5-7-10-29;/h5-20,23-27H,1-4H3;/q-3;
InChIKeyCDMWKHBXSHKJPO-UHFFFAOYSA-N
XLogP11.10
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.83
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 156627313?
The IUPAC name of CID 156627313 (CID 156627313) is not available.
What is the SMILES notation for CID 156627313?
The canonical SMILES for CID 156627313 is CC(C)c1cccc(C(C)C)c1-c1cnn(-c2[c-]c3c(cc2)oc2ccc4oc5ccc(N6C=CN(c7ccccc7)[CH-]6)[c-]c5c4c23)c1.[Pt].
What is the InChIKey of CID 156627313?
The InChIKey is CDMWKHBXSHKJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33N4O2.Pt/c1-26(2)32-11-8-12-33(27(3)4)40(32)28-23-43-46(24-28)31-14-16-37-35(22-31)42-39(48-37)18-17-38-41(42)34-21-30(13-15-36(34)47-38)45-20-19-44(25-45)29-9-6-5-7-10-29;/h5-20,23-27H,1-4H3;/q-3;.
What are the key properties of CID 156627313?
CID 156627313 has a molecular weight of 820.83 g/mol, XLogP of 11.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156627313 is sourced from PubChem (CID 156627313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).