CID 155616537

C40H29N4OPtS-3 — CID 155616537

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)Sc4cccc6c4N5[CH-]N6c4ccccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C40H29N4OS.Pt/c1-40(2,3)26-20-21-41-38(22-26)44-32-13-8-7-12-30(32)31-18-16-28(23-34(31)44)45-29-17-19-36-35(24-29)43-25-42(27-10-5-4-6-11-27)33-14-9-15-37(46-36)39(33)43;/h4-22,25H,1-3H3;/q-3;
InChIKeyIFEGRFUQIULCLI-UHFFFAOYSA-N
MW808.84 g/mol
LogP10.74
Rot. Bonds4

About CID 155616537

CID 155616537 (PubChem CID 155616537) has the molecular formula C40H29N4OPtS-3 and a molecular weight of 808.84 g/mol.

Molecular Properties

Compound NameCID 155616537
PubChem CID155616537
Molecular FormulaC40H29N4OPtS-3
Molecular Weight808.84 g/mol
Exact Mass808.17
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)Sc4cccc6c4N5[CH-]N6c4ccccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C40H29N4OS.Pt/c1-40(2,3)26-20-21-41-38(22-26)44-32-13-8-7-12-30(32)31-18-16-28(23-34(31)44)45-29-17-19-36-35(24-29)43-25-42(27-10-5-4-6-11-27)33-14-9-15-37(46-36)39(33)43;/h4-22,25H,1-3H3;/q-3;
InChIKeyIFEGRFUQIULCLI-UHFFFAOYSA-N
XLogP10.74
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.84
LogP ≤ 510.74
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 155616537?
The IUPAC name of CID 155616537 (CID 155616537) is not available.
What is the SMILES notation for CID 155616537?
The canonical SMILES for CID 155616537 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)Sc4cccc6c4N5[CH-]N6c4ccccc4)ccc3c3ccccc32)c1.[Pt].
What is the InChIKey of CID 155616537?
The InChIKey is IFEGRFUQIULCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N4OS.Pt/c1-40(2,3)26-20-21-41-38(22-26)44-32-13-8-7-12-30(32)31-18-16-28(23-34(31)44)45-29-17-19-36-35(24-29)43-25-42(27-10-5-4-6-11-27)33-14-9-15-37(46-36)39(33)43;/h4-22,25H,1-3H3;/q-3;.
What are the key properties of CID 155616537?
CID 155616537 has a molecular weight of 808.84 g/mol, XLogP of 10.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155616537 is sourced from PubChem (CID 155616537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).