CID 176783679

C55H53N4OPt-3 — CID 176783679

IUPAC—
SMILESCc1cc(C(C)(C)C)c(N2[CH-]N(c3[c-]c(Oc4[c-]c5c(cc4)-c4ccccc4-c4ccccc4N5c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)c(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C55H53N4O.Pt/c1-36-30-45(54(5,6)7)52(46(31-36)55(8,9)10)58-35-57(48-24-15-16-25-49(48)58)38-18-17-19-39(33-38)60-40-26-27-44-42-21-12-11-20-41(42)43-22-13-14-23-47(43)59(50(44)34-40)51-32-37(28-29-56-51)53(2,3)4;/h11-32,35H,1-10H3;/q-3;
InChIKeySLBROOALWXDTSC-UHFFFAOYSA-N
MW981.13 g/mol
LogP15.20
Rot. Bonds5

About CID 176783679

CID 176783679 (PubChem CID 176783679) has the molecular formula C55H53N4OPt-3 and a molecular weight of 981.13 g/mol.

Molecular Properties

Compound NameCID 176783679
PubChem CID176783679
Molecular FormulaC55H53N4OPt-3
Molecular Weight981.13 g/mol
Exact Mass980.39
IUPAC Name—
SMILESCc1cc(C(C)(C)C)c(N2[CH-]N(c3[c-]c(Oc4[c-]c5c(cc4)-c4ccccc4-c4ccccc4N5c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)c(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C55H53N4O.Pt/c1-36-30-45(54(5,6)7)52(46(31-36)55(8,9)10)58-35-57(48-24-15-16-25-49(48)58)38-18-17-19-39(33-38)60-40-26-27-44-42-21-12-11-20-41(42)43-22-13-14-23-47(43)59(50(44)34-40)51-32-37(28-29-56-51)53(2,3)4;/h11-32,35H,1-10H3;/q-3;
InChIKeySLBROOALWXDTSC-UHFFFAOYSA-N
XLogP15.20
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.13
LogP ≤ 515.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 176783451
CID 176783451
CID 176783514
CID 176783514
CID 176781934
CID 176781934
CID 176782986
CID 176782986
CID 176783257
CID 176783257
5-(4-tert-butyl-2-pyridinyl)-10-phenyl-3-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-4H-benzo[b][1,4]benzazaborinin-4-ide;platinum
CID 176783633
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-ditert-butyl-4-phenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 176783241
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2,6-ditert-butyl-4-(4-tert-butyl-2,6-dimethylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 176783738
2-[3-[3-(2-tert-butyl-6-phenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 153490740
10-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-phenyl-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-8-(trifluoromethyl)-1H-phenotellurazin-1-ide;platinum
CID 168840824
9-(4-tert-butyl-2-pyridinyl)-2-[3-[4,6-ditert-butyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 176783990
14-[3-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-5-tert-butyl-2-[1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2H-imidazo[4,5-b]pyridin-2-id-3-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;platinum
CID 176782893

Frequently Asked Questions

What is the IUPAC name of CID 176783679?
The IUPAC name of CID 176783679 (CID 176783679) is not available.
What is the SMILES notation for CID 176783679?
The canonical SMILES for CID 176783679 is Cc1cc(C(C)(C)C)c(N2[CH-]N(c3[c-]c(Oc4[c-]c5c(cc4)-c4ccccc4-c4ccccc4N5c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)c(C(C)(C)C)c1.[Pt].
What is the InChIKey of CID 176783679?
The InChIKey is SLBROOALWXDTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H53N4O.Pt/c1-36-30-45(54(5,6)7)52(46(31-36)55(8,9)10)58-35-57(48-24-15-16-25-49(48)58)38-18-17-19-39(33-38)60-40-26-27-44-42-21-12-11-20-41(42)43-22-13-14-23-47(43)59(50(44)34-40)51-32-37(28-29-56-51)53(2,3)4;/h11-32,35H,1-10H3;/q-3;.
What are the key properties of CID 176783679?
CID 176783679 has a molecular weight of 981.13 g/mol, XLogP of 15.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176783679 is sourced from PubChem (CID 176783679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).