CID 170934303

C48H44N4OPt — CID 170934303

IUPAC—
SMILESCC(C)[C@@H]1COC(c2[c-]c(N3c4[c-]c5c(cc4C(C)(C)c4ccccc43)c3ccccc3n5-c3cc(C(C)(C)C)ccn3)cc(-c3ccccc3)c2)=N1.[Pt+2]
InChIInChI=1S/C48H44N4O.Pt/c1-30(2)40-29-53-46(50-40)33-23-32(31-15-9-8-10-16-31)24-35(25-33)51-42-20-14-12-18-38(42)48(6,7)39-27-37-36-17-11-13-19-41(36)52(43(37)28-44(39)51)45-26-34(21-22-49-45)47(3,4)5;/h8-24,26-27,30,40H,29H2,1-7H3;/q-2;+2/t40-;/m0./s1
InChIKeyPIQUAEAZQMVUQK-LMDYQTDMSA-N
MW887.99 g/mol
LogP11.65
Rot. Bonds5

About CID 170934303

CID 170934303 (PubChem CID 170934303) has the molecular formula C48H44N4OPt and a molecular weight of 887.99 g/mol.

Molecular Properties

Compound NameCID 170934303
PubChem CID170934303
Molecular FormulaC48H44N4OPt
Molecular Weight887.99 g/mol
Exact Mass887.32
IUPAC Name—
SMILESCC(C)[C@@H]1COC(c2[c-]c(N3c4[c-]c5c(cc4C(C)(C)c4ccccc43)c3ccccc3n5-c3cc(C(C)(C)C)ccn3)cc(-c3ccccc3)c2)=N1.[Pt+2]
InChIInChI=1S/C48H44N4O.Pt/c1-30(2)40-29-53-46(50-40)33-23-32(31-15-9-8-10-16-31)24-35(25-33)51-42-20-14-12-18-38(42)48(6,7)39-27-37-36-17-11-13-19-41(36)52(43(37)28-44(39)51)45-26-34(21-22-49-45)47(3,4)5;/h8-24,26-27,30,40H,29H2,1-7H3;/q-2;+2/t40-;/m0./s1
InChIKeyPIQUAEAZQMVUQK-LMDYQTDMSA-N
XLogP11.65
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.99
LogP ≤ 511.65
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 170935756
CID 170935756
CID 170935591
CID 170935591
CID 170935368
CID 170935368
CID 170935038
CID 170935038
CID 170932891
CID 170932891
(4R)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-phenylbenzene-2-id-1-yl]-4-(2,4-dimethylpentan-3-yl)-4,5-dihydro-1,3-oxazole;platinum(2+)
CID 170932360
(4R,5R)-2-[3-[[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethyl-4H-acridin-4-id-3-yl]oxy]-5-phenylbenzene-2-id-1-yl]-4-cyclohexyl-5-phenyl-4,5-dihydro-1,3-oxazole;platinum(2+)
CID 170932557
(4R)-2-[3-[[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethyl-4H-acridin-4-id-3-yl]oxy]-5-[2,6-di(propan-2-yl)phenyl]benzene-2-id-1-yl]-4-cyclohexyl-4-methyl-5H-1,3-oxazole;platinum(2+)
CID 170934975
CID 162118924
CID 162118924
(4R)-2-[3-tert-butyl-5-[[9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-6-id-1-yl]-4-cyclohexyl-4,5-dihydro-1,3-oxazole;platinum(2+)
CID 170933051
CID 157126786
CID 157126786
(4R,5R)-2-[3-[[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethyl-4H-acridin-4-id-3-yl]oxy]-5-propan-2-ylbenzene-2-id-1-yl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole;platinum(2+)
CID 170932874

Frequently Asked Questions

What is the IUPAC name of CID 170934303?
The IUPAC name of CID 170934303 (CID 170934303) is not available.
What is the SMILES notation for CID 170934303?
The canonical SMILES for CID 170934303 is CC(C)[C@@H]1COC(c2[c-]c(N3c4[c-]c5c(cc4C(C)(C)c4ccccc43)c3ccccc3n5-c3cc(C(C)(C)C)ccn3)cc(-c3ccccc3)c2)=N1.[Pt+2].
What is the InChIKey of CID 170934303?
The InChIKey is PIQUAEAZQMVUQK-LMDYQTDMSA-N. The full InChI is InChI=1S/C48H44N4O.Pt/c1-30(2)40-29-53-46(50-40)33-23-32(31-15-9-8-10-16-31)24-35(25-33)51-42-20-14-12-18-38(42)48(6,7)39-27-37-36-17-11-13-19-41(36)52(43(37)28-44(39)51)45-26-34(21-22-49-45)47(3,4)5;/h8-24,26-27,30,40H,29H2,1-7H3;/q-2;+2/t40-;/m0./s1.
What are the key properties of CID 170934303?
CID 170934303 has a molecular weight of 887.99 g/mol, XLogP of 11.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170934303 is sourced from PubChem (CID 170934303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).