CID 176783257

C48H43N4OPt-3 — CID 176783257

IUPAC—
SMILESCC(C)(C)c1ccnc(N2c3[c-]c(Oc4[c-]c(N5[CH-]N(C67CCC(CC6)CC7)c6ccccc65)ccc4)ccc3-c3ccccc3-c3ccccc32)c1.[Pt]
InChIInChI=1S/C48H43N4O.Pt/c1-47(2,3)34-24-28-49-46(29-34)52-42-16-7-6-15-40(42)38-13-4-5-14-39(38)41-20-19-37(31-45(41)52)53-36-12-10-11-35(30-36)50-32-51(44-18-9-8-17-43(44)50)48-25-21-33(22-26-48)23-27-48;/h4-20,24,28-29,32-33H,21-23,25-27H2,1-3H3;/q-3;
InChIKeyDIVOYOIVUKGZOV-UHFFFAOYSA-N
MW886.98 g/mol
LogP12.69
Rot. Bonds5

About CID 176783257

CID 176783257 (PubChem CID 176783257) has the molecular formula C48H43N4OPt-3 and a molecular weight of 886.98 g/mol.

Molecular Properties

Compound NameCID 176783257
PubChem CID176783257
Molecular FormulaC48H43N4OPt-3
Molecular Weight886.98 g/mol
Exact Mass886.31
IUPAC Name—
SMILESCC(C)(C)c1ccnc(N2c3[c-]c(Oc4[c-]c(N5[CH-]N(C67CCC(CC6)CC7)c6ccccc65)ccc4)ccc3-c3ccccc3-c3ccccc32)c1.[Pt]
InChIInChI=1S/C48H43N4O.Pt/c1-47(2,3)34-24-28-49-46(29-34)52-42-16-7-6-15-40(42)38-13-4-5-14-39(38)41-20-19-37(31-45(41)52)53-36-12-10-11-35(30-36)50-32-51(44-18-9-8-17-43(44)50)48-25-21-33(22-26-48)23-27-48;/h4-20,24,28-29,32-33H,21-23,25-27H2,1-3H3;/q-3;
InChIKeyDIVOYOIVUKGZOV-UHFFFAOYSA-N
XLogP12.69
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.98
LogP ≤ 512.69
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

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CID 176782986
2-[3-[1-(1-adamantyl)-2H-imidazo[4,5-c]pyridin-2-id-3-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
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9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-dicyclohexylcyclohexyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
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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
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11-[3-[3-(1-bicyclo[2.2.2]octanyl)-2H-benzimidazol-1-yl]phenoxy]-14-(4-tert-butyl-2-pyridinyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 176783258
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
CID 168796850
CID 168796850
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 176783257?
The IUPAC name of CID 176783257 (CID 176783257) is not available.
What is the SMILES notation for CID 176783257?
The canonical SMILES for CID 176783257 is CC(C)(C)c1ccnc(N2c3[c-]c(Oc4[c-]c(N5[CH-]N(C67CCC(CC6)CC7)c6ccccc65)ccc4)ccc3-c3ccccc3-c3ccccc32)c1.[Pt].
What is the InChIKey of CID 176783257?
The InChIKey is DIVOYOIVUKGZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43N4O.Pt/c1-47(2,3)34-24-28-49-46(29-34)52-42-16-7-6-15-40(42)38-13-4-5-14-39(38)41-20-19-37(31-45(41)52)53-36-12-10-11-35(30-36)50-32-51(44-18-9-8-17-43(44)50)48-25-21-33(22-26-48)23-27-48;/h4-20,24,28-29,32-33H,21-23,25-27H2,1-3H3;/q-3;.
What are the key properties of CID 176783257?
CID 176783257 has a molecular weight of 886.98 g/mol, XLogP of 12.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176783257 is sourced from PubChem (CID 176783257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).