CID 176783514

C68H63N4OPt-3 — CID 176783514

IUPAC—
SMILESCc1cc(C)c(-c2cc(C(C)(C)C)cc(-c3c(C)cc(C)cc3C)c2N2[CH-]N(c3[c-]c(Oc4[c-]c5c(cc4)-c4ccccc4-c4ccccc4N5c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)c(C)c1.[Pt]
InChIInChI=1S/C68H63N4O.Pt/c1-42-32-44(3)64(45(4)33-42)57-36-49(68(10,11)12)37-58(65-46(5)34-43(2)35-47(65)6)66(57)71-41-70(60-26-17-18-27-61(60)71)50-20-19-21-51(39-50)73-52-28-29-56-54-23-14-13-22-53(54)55-24-15-16-25-59(55)72(62(56)40-52)63-38-48(30-31-69-63)67(7,8)9;/h13-38,41H,1-12H3;/q-3;
InChIKeyBCLIYQZZYIGSQS-UHFFFAOYSA-N
MW1147.36 g/mol
LogP18.78
Rot. Bonds7

About CID 176783514

CID 176783514 (PubChem CID 176783514) has the molecular formula C68H63N4OPt-3 and a molecular weight of 1147.36 g/mol.

Molecular Properties

Compound NameCID 176783514
PubChem CID176783514
Molecular FormulaC68H63N4OPt-3
Molecular Weight1147.36 g/mol
Exact Mass1146.47
IUPAC Name—
SMILESCc1cc(C)c(-c2cc(C(C)(C)C)cc(-c3c(C)cc(C)cc3C)c2N2[CH-]N(c3[c-]c(Oc4[c-]c5c(cc4)-c4ccccc4-c4ccccc4N5c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)c(C)c1.[Pt]
InChIInChI=1S/C68H63N4O.Pt/c1-42-32-44(3)64(45(4)33-42)57-36-49(68(10,11)12)37-58(65-46(5)34-43(2)35-47(65)6)66(57)71-41-70(60-26-17-18-27-61(60)71)50-20-19-21-51(39-50)73-52-28-29-56-54-23-14-13-22-53(54)55-24-15-16-25-59(55)72(62(56)40-52)63-38-48(30-31-69-63)67(7,8)9;/h13-38,41H,1-12H3;/q-3;
InChIKeyBCLIYQZZYIGSQS-UHFFFAOYSA-N
XLogP18.78
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001147.36
LogP ≤ 518.78
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 176783679
CID 176783679
CID 176782986
CID 176782986
CID 176781934
CID 176781934
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
CID 168796850
CID 168796850
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
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
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

Frequently Asked Questions

What is the IUPAC name of CID 176783514?
The IUPAC name of CID 176783514 (CID 176783514) is not available.
What is the SMILES notation for CID 176783514?
The canonical SMILES for CID 176783514 is Cc1cc(C)c(-c2cc(C(C)(C)C)cc(-c3c(C)cc(C)cc3C)c2N2[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 176783514?
The InChIKey is BCLIYQZZYIGSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H63N4O.Pt/c1-42-32-44(3)64(45(4)33-42)57-36-49(68(10,11)12)37-58(65-46(5)34-43(2)35-47(65)6)66(57)71-41-70(60-26-17-18-27-61(60)71)50-20-19-21-51(39-50)73-52-28-29-56-54-23-14-13-22-53(54)55-24-15-16-25-59(55)72(62(56)40-52)63-38-48(30-31-69-63)67(7,8)9;/h13-38,41H,1-12H3;/q-3;.
What are the key properties of CID 176783514?
CID 176783514 has a molecular weight of 1147.36 g/mol, XLogP of 18.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176783514 is sourced from PubChem (CID 176783514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).