CID 164733814

C58H38N4O2Pt-2 — CID 164733814

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(c8c(cc75)oc5ccccc58)-c5ccccc5-c5ccccc5-c5ccccc5-6)ccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C58H38N4O2.Pt/c1-58(2,3)36-29-30-59-54(31-36)62-49-25-12-9-21-44(49)45-28-27-39(33-50(45)62)63-38-16-14-15-37(32-38)60-35-61-48-24-11-8-20-43(48)41-18-5-4-17-40(41)42-19-6-7-22-46(42)56-55-47-23-10-13-26-52(47)64-53(55)34-51(60)57(56)61;/h4-31,34H,1-3H3;/q-2;
InChIKeyHZLFXTLGCVCHTC-UHFFFAOYSA-N
MW1018.05 g/mol
LogP14.10
Rot. Bonds4

About CID 164733814

CID 164733814 (PubChem CID 164733814) has the molecular formula C58H38N4O2Pt-2 and a molecular weight of 1018.05 g/mol.

Molecular Properties

Compound NameCID 164733814
PubChem CID164733814
Molecular FormulaC58H38N4O2Pt-2
Molecular Weight1018.05 g/mol
Exact Mass1017.27
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(c8c(cc75)oc5ccccc58)-c5ccccc5-c5ccccc5-c5ccccc5-6)ccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C58H38N4O2.Pt/c1-58(2,3)36-29-30-59-54(31-36)62-49-25-12-9-21-44(49)45-28-27-39(33-50(45)62)63-38-16-14-15-37(32-38)60-35-61-48-24-11-8-20-43(48)41-18-5-4-17-40(41)42-19-6-7-22-46(42)56-55-47-23-10-13-26-52(47)64-53(55)34-51(60)57(56)61;/h4-31,34H,1-3H3;/q-2;
InChIKeyHZLFXTLGCVCHTC-UHFFFAOYSA-N
XLogP14.10
TPSA49.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.05
LogP ≤ 514.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 168782278
[1-[3-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2H-benzimidazol-1-ium-2-id-1-yl]dibenzofuran-2-yl]-trimethylsilane;platinum
CID 166497076
CID 168782405
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CID 171047011
CID 171047011
CID 171047513
CID 171047513
CID 176623593
CID 176623593
2-[3-[3-[2,6-bis(3-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 171426542
CID 164734067
CID 164734067
CID 177303523
CID 177303523
CID 171047619
CID 171047619

Frequently Asked Questions

What is the IUPAC name of CID 164733814?
The IUPAC name of CID 164733814 (CID 164733814) is not available.
What is the SMILES notation for CID 164733814?
The canonical SMILES for CID 164733814 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(c8c(cc75)oc5ccccc58)-c5ccccc5-c5ccccc5-c5ccccc5-6)ccc4)ccc3c3ccccc32)c1.[Pt].
What is the InChIKey of CID 164733814?
The InChIKey is HZLFXTLGCVCHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N4O2.Pt/c1-58(2,3)36-29-30-59-54(31-36)62-49-25-12-9-21-44(49)45-28-27-39(33-50(45)62)63-38-16-14-15-37(32-38)60-35-61-48-24-11-8-20-43(48)41-18-5-4-17-40(41)42-19-6-7-22-46(42)56-55-47-23-10-13-26-52(47)64-53(55)34-51(60)57(56)61;/h4-31,34H,1-3H3;/q-2;.
What are the key properties of CID 164733814?
CID 164733814 has a molecular weight of 1018.05 g/mol, XLogP of 14.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164733814 is sourced from PubChem (CID 164733814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).