CID 177303523

C54H36N4OPt-2 — CID 177303523

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cccc75)-c5cccc7c5C5c8ccccc8C7c7c5cccc7-6)ccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C54H36N4O.Pt/c1-54(2,3)32-26-27-55-48(28-32)58-44-21-7-6-14-36(44)37-25-24-35(30-47(37)58)59-34-13-8-12-33(29-34)56-31-57-45-22-11-20-43-49-38-15-4-5-16-39(38)51(52(43)45)42-19-9-17-40(50(42)49)41-18-10-23-46(56)53(41)57;/h4-28,49,51H,1-3H3;/q-2;
InChIKeyZVKBADVMEZPJCF-UHFFFAOYSA-N
MW951.99 g/mol
LogP11.85
Rot. Bonds4

About CID 177303523

CID 177303523 (PubChem CID 177303523) has the molecular formula C54H36N4OPt-2 and a molecular weight of 951.99 g/mol.

Molecular Properties

Compound NameCID 177303523
PubChem CID177303523
Molecular FormulaC54H36N4OPt-2
Molecular Weight951.99 g/mol
Exact Mass951.25
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cccc75)-c5cccc7c5C5c8ccccc8C7c7c5cccc7-6)ccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C54H36N4O.Pt/c1-54(2,3)32-26-27-55-48(28-32)58-44-21-7-6-14-36(44)37-25-24-35(30-47(37)58)59-34-13-8-12-33(29-34)56-31-57-45-22-11-20-43-49-38-15-4-5-16-39(38)51(52(43)45)42-19-9-17-40(50(42)49)41-18-10-23-46(56)53(41)57;/h4-28,49,51H,1-3H3;/q-2;
InChIKeyZVKBADVMEZPJCF-UHFFFAOYSA-N
XLogP11.85
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.99
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 164734067
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CID 168782278
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[2-[2-(trideuteriomethyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 176585808
CID 171731710
CID 171731710
CID 164734023
CID 164734023
CID 171048351
CID 171048351
CID 171428247
CID 171428247
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
2-[3-[3-[2,6-bis(3,5-ditert-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 154594723
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 177303395

Frequently Asked Questions

What is the IUPAC name of CID 177303523?
The IUPAC name of CID 177303523 (CID 177303523) is not available.
What is the SMILES notation for CID 177303523?
The canonical SMILES for CID 177303523 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cccc75)-c5cccc7c5C5c8ccccc8C7c7c5cccc7-6)ccc4)ccc3c3ccccc32)c1.[Pt].
What is the InChIKey of CID 177303523?
The InChIKey is ZVKBADVMEZPJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N4O.Pt/c1-54(2,3)32-26-27-55-48(28-32)58-44-21-7-6-14-36(44)37-25-24-35(30-47(37)58)59-34-13-8-12-33(29-34)56-31-57-45-22-11-20-43-49-38-15-4-5-16-39(38)51(52(43)45)42-19-9-17-40(50(42)49)41-18-10-23-46(56)53(41)57;/h4-28,49,51H,1-3H3;/q-2;.
What are the key properties of CID 177303523?
CID 177303523 has a molecular weight of 951.99 g/mol, XLogP of 11.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177303523 is sourced from PubChem (CID 177303523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).