CID 164721141

C40H31N3O2Pt — CID 164721141

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]c(Oc2[c-]c3c(cc2)ccc2c3ncc3oc4ccccc4c32)ccc1.[Pt+2]
InChIInChI=1S/C40H31N3O2.Pt/c1-24(2)30-12-8-13-31(25(3)4)39(30)43-20-19-41-40(43)27-9-7-10-28(21-27)44-29-17-15-26-16-18-33-37-32-11-5-6-14-35(32)45-36(37)23-42-38(33)34(26)22-29;/h5-20,23-25H,1-4H3;/q-2;+2
InChIKeyUSVYQOPXBFNFFO-UHFFFAOYSA-N
MW780.79 g/mol
LogP10.78
Rot. Bonds6

About CID 164721141

CID 164721141 (PubChem CID 164721141) has the molecular formula C40H31N3O2Pt and a molecular weight of 780.79 g/mol.

Molecular Properties

Compound NameCID 164721141
PubChem CID164721141
Molecular FormulaC40H31N3O2Pt
Molecular Weight780.79 g/mol
Exact Mass780.21
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]c(Oc2[c-]c3c(cc2)ccc2c3ncc3oc4ccccc4c32)ccc1.[Pt+2]
InChIInChI=1S/C40H31N3O2.Pt/c1-24(2)30-12-8-13-31(25(3)4)39(30)43-20-19-41-40(43)27-9-7-10-28(21-27)44-29-17-15-26-16-18-33-37-32-11-5-6-14-35(32)45-36(37)23-42-38(33)34(26)22-29;/h5-20,23-25H,1-4H3;/q-2;+2
InChIKeyUSVYQOPXBFNFFO-UHFFFAOYSA-N
XLogP10.78
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.79
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]pyridine;2-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]phenyl]pyridine;platinum(2+);potassiopotassium;tetrachloroplatinum
CID 159930135
N-[3-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]oxy-2H-dibenzofuran-2-id-1-yl]-N-phenylpyridin-2-amine;platinum(2+)
CID 153431963
9-(4-tert-butyl-2-pyridinyl)-2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]-5-isocyanobenzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)
CID 155636233
ethane;1-propan-2-yldibenzofuran
CID 142343182
9-(4-tert-butyl-2-pyridinyl)-6-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)
CID 166562677
1-methyl-2-[3-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]imidazole;palladium(2+)
CID 162451604
7-tert-butyl-9-[4-(2,6-dimethylphenyl)-2-pyridinyl]-2-[3-[1-[2,4,6-tri(propan-2-yl)phenyl]imidazol-2-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)
CID 164727377
3-[2,6-di(propan-2-yl)phenyl]-11-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-2-id-1-yl]oxy-12H-imidazo[1,2-f]phenanthridin-12-ide;3-[2,6-di(propan-2-yl)phenyl]-11-[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzene-2-id-1-yl]sulfanyl-12H-imidazo[1,2-f]phenanthridin-12-ide;3-[2,6-di(propan-2-yl)phenyl]-11-[[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-2-id-1-yl]-diphenylmethyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;[3-[2,6-di(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-id-11-yl]-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]benzene-2-id-1-yl]-diphenylsilane;tetrakis(platinum(2+))
CID 157319875
CID 164721118
CID 164721118
1-[2,4-di(propan-2-yl)dibenzofuran-1-yl]-2-phenylimidazole
CID 58400936
1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium
CID 58400868
CID 158857881
CID 158857881

Frequently Asked Questions

What is the IUPAC name of CID 164721141?
The IUPAC name of CID 164721141 (CID 164721141) is not available.
What is the SMILES notation for CID 164721141?
The canonical SMILES for CID 164721141 is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]c(Oc2[c-]c3c(cc2)ccc2c3ncc3oc4ccccc4c32)ccc1.[Pt+2].
What is the InChIKey of CID 164721141?
The InChIKey is USVYQOPXBFNFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31N3O2.Pt/c1-24(2)30-12-8-13-31(25(3)4)39(30)43-20-19-41-40(43)27-9-7-10-28(21-27)44-29-17-15-26-16-18-33-37-32-11-5-6-14-35(32)45-36(37)23-42-38(33)34(26)22-29;/h5-20,23-25H,1-4H3;/q-2;+2.
What are the key properties of CID 164721141?
CID 164721141 has a molecular weight of 780.79 g/mol, XLogP of 10.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164721141 is sourced from PubChem (CID 164721141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).