CID 171051732

C66H50N4O2Pt — CID 171051732

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-c5nccn5-c5ccc(-c6ccccc6)cc5C(C)(C)C)c5oc6ccc7c8cc(-c9ccccc9)ccc8ccc7c6c5c4)ccc3c3ccccc32)c1.[Pt+2]
InChIInChI=1S/C66H50N4O2.Pt/c1-65(2,3)46-31-32-67-61(37-46)70-57-20-14-13-19-50(57)51-27-25-47(40-59(51)70)71-48-38-54-62-52-26-23-43-21-22-44(41-15-9-7-10-16-41)35-53(43)49(52)28-30-60(62)72-63(54)55(39-48)64-68-33-34-69(64)58-29-24-45(36-56(58)66(4,5)6)42-17-11-8-12-18-42;/h7-38H,1-6H3;/q-2;+2
InChIKeyTVDSGFKUBRTHFI-UHFFFAOYSA-N
MW1126.23 g/mol
LogP17.56
Rot. Bonds7

About CID 171051732

CID 171051732 (PubChem CID 171051732) has the molecular formula C66H50N4O2Pt and a molecular weight of 1126.23 g/mol.

Molecular Properties

Compound NameCID 171051732
PubChem CID171051732
Molecular FormulaC66H50N4O2Pt
Molecular Weight1126.23 g/mol
Exact Mass1125.36
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-c5nccn5-c5ccc(-c6ccccc6)cc5C(C)(C)C)c5oc6ccc7c8cc(-c9ccccc9)ccc8ccc7c6c5c4)ccc3c3ccccc32)c1.[Pt+2]
InChIInChI=1S/C66H50N4O2.Pt/c1-65(2,3)46-31-32-67-61(37-46)70-57-20-14-13-19-50(57)51-27-25-47(40-59(51)70)71-48-38-54-62-52-26-23-43-21-22-44(41-15-9-7-10-16-41)35-53(43)49(52)28-30-60(62)72-63(54)55(39-48)64-68-33-34-69(64)58-29-24-45(36-56(58)66(4,5)6)42-17-11-8-12-18-42;/h7-38H,1-6H3;/q-2;+2
InChIKeyTVDSGFKUBRTHFI-UHFFFAOYSA-N
XLogP17.56
TPSA58.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001126.23
LogP ≤ 517.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-(4-tert-butyl-2-pyridinyl)-2-[[7-phenyl-4-[4-phenyl-5-(trideuteriomethyl)-2-pyridinyl]-3H-dibenzofuran-3-id-2-yl]oxy]-1H-carbazol-1-ide;platinum(2+)
CID 170543596
9-(4-tert-butyl-2-pyridinyl)-2-[[4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-7-[2-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-2-yl]oxy]-1H-carbazol-1-ide;platinum(2+)
CID 169301833
9-(4-tert-butyl-2-pyridinyl)-2-[[9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-yl-1H-carbazol-1-id-2-yl]oxy]-6-(9-phenylcarbazol-3-yl)-1H-carbazol-1-ide;platinum(2+)
CID 162446598
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2-methyl-4-phenylphenyl)-2H-imidazol-2-id-1-yl]-5-phenylbenzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 155651968
9-(4-tert-butyl-2-pyridinyl)-2-[[4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7-[2-(trifluoromethyl)phenyl]-3H-dibenzofuran-3-id-2-yl]oxy]-1H-carbazol-1-ide;platinum(2+)
CID 169301761
2-[3-tert-butyl-5-[3-(2-methyl-5-phenylphenyl)-2H-imidazol-2-id-1-yl]benzene-6-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 155652197
CID 166589295
CID 166589295
CID 155616281
CID 155616281
9-(4-tert-butyl-2-pyridinyl)-2-[[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)-3H-dibenzofuran-3-id-2-yl]oxy]-1H-carbazol-1-ide;platinum
CID 162445656
9-(4-tert-butyl-2-pyridinyl)-2-[[9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-yl-1H-carbazol-1-id-2-yl]oxy]-6-(9-phenylcarbazol-4-yl)-1H-carbazol-1-ide;platinum(2+)
CID 162446625
9-(4-tert-butyl-2-pyridinyl)-2-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-6-(9-phenylcarbazol-1-yl)-1H-carbazol-1-ide;platinum(2+)
CID 162446547
2-[8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-isocyanonaphtho[2,1-b][1]benzofuran-10-yl]oxy-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 171051761

Frequently Asked Questions

What is the IUPAC name of CID 171051732?
The IUPAC name of CID 171051732 (CID 171051732) is not available.
What is the SMILES notation for CID 171051732?
The canonical SMILES for CID 171051732 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-c5nccn5-c5ccc(-c6ccccc6)cc5C(C)(C)C)c5oc6ccc7c8cc(-c9ccccc9)ccc8ccc7c6c5c4)ccc3c3ccccc32)c1.[Pt+2].
What is the InChIKey of CID 171051732?
The InChIKey is TVDSGFKUBRTHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H50N4O2.Pt/c1-65(2,3)46-31-32-67-61(37-46)70-57-20-14-13-19-50(57)51-27-25-47(40-59(51)70)71-48-38-54-62-52-26-23-43-21-22-44(41-15-9-7-10-16-41)35-53(43)49(52)28-30-60(62)72-63(54)55(39-48)64-68-33-34-69(64)58-29-24-45(36-56(58)66(4,5)6)42-17-11-8-12-18-42;/h7-38H,1-6H3;/q-2;+2.
What are the key properties of CID 171051732?
CID 171051732 has a molecular weight of 1126.23 g/mol, XLogP of 17.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171051732 is sourced from PubChem (CID 171051732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).