CID 176783451

C49H41N4OPt-3 — CID 176783451

IUPAC—
SMILESCc1cc(C)c(N2[CH-]N(c3[c-]c(Oc4[c-]c5c(cc4)-c4ccccc4-c4ccccc4N5c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)c(C)c1.[Pt]
InChIInChI=1S/C49H41N4O.Pt/c1-32-26-33(2)48(34(3)27-32)52-31-51(44-20-11-12-21-45(44)52)36-14-13-15-37(29-36)54-38-22-23-42-40-17-8-7-16-39(40)41-18-9-10-19-43(41)53(46(42)30-38)47-28-35(24-25-50-47)49(4,5)6;/h7-28,31H,1-6H3;/q-3;
InChIKeyQKBQXHXAINXKFW-UHFFFAOYSA-N
MW896.97 g/mol
LogP13.22
Rot. Bonds5

About CID 176783451

CID 176783451 (PubChem CID 176783451) has the molecular formula C49H41N4OPt-3 and a molecular weight of 896.97 g/mol.

Molecular Properties

Compound NameCID 176783451
PubChem CID176783451
Molecular FormulaC49H41N4OPt-3
Molecular Weight896.97 g/mol
Exact Mass896.29
IUPAC Name—
SMILESCc1cc(C)c(N2[CH-]N(c3[c-]c(Oc4[c-]c5c(cc4)-c4ccccc4-c4ccccc4N5c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)c(C)c1.[Pt]
InChIInChI=1S/C49H41N4O.Pt/c1-32-26-33(2)48(34(3)27-32)52-31-51(44-20-11-12-21-45(44)52)36-14-13-15-37(29-36)54-38-22-23-42-40-17-8-7-16-39(40)41-18-9-10-19-43(41)53(46(42)30-38)47-28-35(24-25-50-47)49(4,5)6;/h7-28,31H,1-6H3;/q-3;
InChIKeyQKBQXHXAINXKFW-UHFFFAOYSA-N
XLogP13.22
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.97
LogP ≤ 513.22
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 176783514
CID 176783514
CID 176783679
CID 176783679
CID 176781934
CID 176781934
CID 176782986
CID 176782986
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
CID 176783257
CID 176783257
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 176783666
5-(4-tert-butyl-2-pyridinyl)-11-phenyl-3-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-4H-indolo[3,2-b]carbazol-4-ide;platinum
CID 176782964
9-(4-tert-butyl-2-pyridinyl)-2-[3-[1-(2,4,6-trimethylphenyl)-2H-imidazo[4,5-c]pyridin-2-id-3-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 176782738
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
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
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 176783451?
The IUPAC name of CID 176783451 (CID 176783451) is not available.
What is the SMILES notation for CID 176783451?
The canonical SMILES for CID 176783451 is Cc1cc(C)c(N2[CH-]N(c3[c-]c(Oc4[c-]c5c(cc4)-c4ccccc4-c4ccccc4N5c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)c(C)c1.[Pt].
What is the InChIKey of CID 176783451?
The InChIKey is QKBQXHXAINXKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H41N4O.Pt/c1-32-26-33(2)48(34(3)27-32)52-31-51(44-20-11-12-21-45(44)52)36-14-13-15-37(29-36)54-38-22-23-42-40-17-8-7-16-39(40)41-18-9-10-19-43(41)53(46(42)30-38)47-28-35(24-25-50-47)49(4,5)6;/h7-28,31H,1-6H3;/q-3;.
What are the key properties of CID 176783451?
CID 176783451 has a molecular weight of 896.97 g/mol, XLogP of 13.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176783451 is sourced from PubChem (CID 176783451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).