CID 176782667

C42H27N5OPtS — CID 176782667

IUPAC—
SMILESCc1cc(C)c(-c2ccn(-c3[c-]c(Oc4[c-]c5c(c6cccnc6n6c7ccccc7nc56)c5c4sc4ccccc45)ccc3)n2)c(C)c1.[Pt+2]
InChIInChI=1S/C42H27N5OS.Pt/c1-24-20-25(2)37(26(3)21-24)33-17-19-46(45-33)27-10-8-11-28(22-27)48-35-23-31-38(39-29-12-4-7-16-36(29)49-40(35)39)30-13-9-18-43-41(30)47-34-15-6-5-14-32(34)44-42(31)47;/h4-21H,1-3H3;/q-2;+2
InChIKeyPKAILQVSBPGRHF-UHFFFAOYSA-N
MW844.86 g/mol
LogP10.72
Rot. Bonds4

About CID 176782667

CID 176782667 (PubChem CID 176782667) has the molecular formula C42H27N5OPtS and a molecular weight of 844.86 g/mol.

Molecular Properties

Compound NameCID 176782667
PubChem CID176782667
Molecular FormulaC42H27N5OPtS
Molecular Weight844.86 g/mol
Exact Mass844.16
IUPAC Name—
SMILESCc1cc(C)c(-c2ccn(-c3[c-]c(Oc4[c-]c5c(c6cccnc6n6c7ccccc7nc56)c5c4sc4ccccc45)ccc3)n2)c(C)c1.[Pt+2]
InChIInChI=1S/C42H27N5OS.Pt/c1-24-20-25(2)37(26(3)21-24)33-17-19-46(45-33)27-10-8-11-28(22-27)48-35-23-31-38(39-29-12-4-7-16-36(29)49-40(35)39)30-13-9-18-43-41(30)47-34-15-6-5-14-32(34)44-42(31)47;/h4-21H,1-3H3;/q-2;+2
InChIKeyPKAILQVSBPGRHF-UHFFFAOYSA-N
XLogP10.72
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.86
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 176782667?
The IUPAC name of CID 176782667 (CID 176782667) is not available.
What is the SMILES notation for CID 176782667?
The canonical SMILES for CID 176782667 is Cc1cc(C)c(-c2ccn(-c3[c-]c(Oc4[c-]c5c(c6cccnc6n6c7ccccc7nc56)c5c4sc4ccccc45)ccc3)n2)c(C)c1.[Pt+2].
What is the InChIKey of CID 176782667?
The InChIKey is PKAILQVSBPGRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N5OS.Pt/c1-24-20-25(2)37(26(3)21-24)33-17-19-46(45-33)27-10-8-11-28(22-27)48-35-23-31-38(39-29-12-4-7-16-36(29)49-40(35)39)30-13-9-18-43-41(30)47-34-15-6-5-14-32(34)44-42(31)47;/h4-21H,1-3H3;/q-2;+2.
What are the key properties of CID 176782667?
CID 176782667 has a molecular weight of 844.86 g/mol, XLogP of 10.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176782667 is sourced from PubChem (CID 176782667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).