CID 176782228

C46H30N5OPtS-3 — CID 176782228

IUPAC—
SMILESCc1cc(C)c(N2[CH-]N(c3[c-]c(Oc4[c-]c5c(cc4)c4cccnc4n4c6ccccc6nc54)cc4sc5ccccc5c34)c3ccccc32)c(C)c1.[Pt]
InChIInChI=1S/C46H30N5OS.Pt/c1-27-21-28(2)44(29(3)22-27)50-26-49(38-15-7-8-16-39(38)50)40-24-31(25-42-43(40)34-11-4-9-17-41(34)53-42)52-30-18-19-32-33-12-10-20-47-45(33)51-37-14-6-5-13-36(37)48-46(51)35(32)23-30;/h4-22,25-26H,1-3H3;/q-3;
InChIKeySTKQUMXBZZBACB-UHFFFAOYSA-N
MW895.93 g/mol
LogP12.28
Rot. Bonds4

About CID 176782228

CID 176782228 (PubChem CID 176782228) has the molecular formula C46H30N5OPtS-3 and a molecular weight of 895.93 g/mol.

Molecular Properties

Compound NameCID 176782228
PubChem CID176782228
Molecular FormulaC46H30N5OPtS-3
Molecular Weight895.93 g/mol
Exact Mass895.18
IUPAC Name—
SMILESCc1cc(C)c(N2[CH-]N(c3[c-]c(Oc4[c-]c5c(cc4)c4cccnc4n4c6ccccc6nc54)cc4sc5ccccc5c34)c3ccccc32)c(C)c1.[Pt]
InChIInChI=1S/C46H30N5OS.Pt/c1-27-21-28(2)44(29(3)22-27)50-26-49(38-15-7-8-16-39(38)50)40-24-31(25-42-43(40)34-11-4-9-17-41(34)53-42)52-30-18-19-32-33-12-10-20-47-45(33)51-37-14-6-5-13-36(37)48-46(51)35(32)23-30;/h4-22,25-26H,1-3H3;/q-3;
InChIKeySTKQUMXBZZBACB-UHFFFAOYSA-N
XLogP12.28
TPSA45.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.93
LogP ≤ 512.28
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 176782228?
The IUPAC name of CID 176782228 (CID 176782228) is not available.
What is the SMILES notation for CID 176782228?
The canonical SMILES for CID 176782228 is Cc1cc(C)c(N2[CH-]N(c3[c-]c(Oc4[c-]c5c(cc4)c4cccnc4n4c6ccccc6nc54)cc4sc5ccccc5c34)c3ccccc32)c(C)c1.[Pt].
What is the InChIKey of CID 176782228?
The InChIKey is STKQUMXBZZBACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N5OS.Pt/c1-27-21-28(2)44(29(3)22-27)50-26-49(38-15-7-8-16-39(38)50)40-24-31(25-42-43(40)34-11-4-9-17-41(34)53-42)52-30-18-19-32-33-12-10-20-47-45(33)51-37-14-6-5-13-36(37)48-46(51)35(32)23-30;/h4-22,25-26H,1-3H3;/q-3;.
What are the key properties of CID 176782228?
CID 176782228 has a molecular weight of 895.93 g/mol, XLogP of 12.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176782228 is sourced from PubChem (CID 176782228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).