CID 170935591

C54H46N4OPt — CID 170935591

IUPAC—
SMILESCc1cc(C2=N[C@@H]3c4ccc(C)cc4-c4cc(C)ccc4[C@@H]3O2)[c-]c(N2c3[c-]c4c(cc3C(C)(C)c3ccccc32)c2ccccc2n4-c2cc(C(C)(C)C)ccn2)c1.[Pt+2]
InChIInChI=1S/C54H46N4O.Pt/c1-31-17-19-38-40(25-31)41-26-32(2)18-20-39(41)51-50(38)56-52(59-51)34-23-33(3)24-36(27-34)57-46-16-12-10-14-43(46)54(7,8)44-29-42-37-13-9-11-15-45(37)58(47(42)30-48(44)57)49-28-35(21-22-55-49)53(4,5)6;/h9-26,28-29,50-51H,1-8H3;/q-2;+2/t50-,51+;/m1./s1
InChIKeyLGVGIFQEIAWYJF-ZILCTCJPSA-N
MW962.07 g/mol
LogP13.35
Rot. Bonds3

About CID 170935591

CID 170935591 (PubChem CID 170935591) has the molecular formula C54H46N4OPt and a molecular weight of 962.07 g/mol.

Molecular Properties

Compound NameCID 170935591
PubChem CID170935591
Molecular FormulaC54H46N4OPt
Molecular Weight962.07 g/mol
Exact Mass961.33
IUPAC Name—
SMILESCc1cc(C2=N[C@@H]3c4ccc(C)cc4-c4cc(C)ccc4[C@@H]3O2)[c-]c(N2c3[c-]c4c(cc3C(C)(C)c3ccccc32)c2ccccc2n4-c2cc(C(C)(C)C)ccn2)c1.[Pt+2]
InChIInChI=1S/C54H46N4O.Pt/c1-31-17-19-38-40(25-31)41-26-32(2)18-20-39(41)51-50(38)56-52(59-51)34-23-33(3)24-36(27-34)57-46-16-12-10-14-43(46)54(7,8)44-29-42-37-13-9-11-15-45(37)58(47(42)30-48(44)57)49-28-35(21-22-55-49)53(4,5)6;/h9-26,28-29,50-51H,1-8H3;/q-2;+2/t50-,51+;/m1./s1
InChIKeyLGVGIFQEIAWYJF-ZILCTCJPSA-N
XLogP13.35
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.07
LogP ≤ 513.35
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 170935038
CID 170935038
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CID 170934303
CID 170935756
CID 170935756
(3aR,11bS)-2-[3-[3-(5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-methylbenzene-2-id-1-yl]-6,9-dimethyl-3a,11b-dihydrophenanthro[9,10-d][1,3]oxazole;platinum(2+)
CID 170933330
CID 170932891
CID 170932891
CID 170935368
CID 170935368
CID 157126786
CID 157126786
10-(4-tert-butyl-2-pyridinyl)-14-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaen-17-yl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 126653688
(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
CID 162118924
CID 162118924
CID 158564755
CID 158564755
CID 160838183
CID 160838183

Frequently Asked Questions

What is the IUPAC name of CID 170935591?
The IUPAC name of CID 170935591 (CID 170935591) is not available.
What is the SMILES notation for CID 170935591?
The canonical SMILES for CID 170935591 is Cc1cc(C2=N[C@@H]3c4ccc(C)cc4-c4cc(C)ccc4[C@@H]3O2)[c-]c(N2c3[c-]c4c(cc3C(C)(C)c3ccccc32)c2ccccc2n4-c2cc(C(C)(C)C)ccn2)c1.[Pt+2].
What is the InChIKey of CID 170935591?
The InChIKey is LGVGIFQEIAWYJF-ZILCTCJPSA-N. The full InChI is InChI=1S/C54H46N4O.Pt/c1-31-17-19-38-40(25-31)41-26-32(2)18-20-39(41)51-50(38)56-52(59-51)34-23-33(3)24-36(27-34)57-46-16-12-10-14-43(46)54(7,8)44-29-42-37-13-9-11-15-45(37)58(47(42)30-48(44)57)49-28-35(21-22-55-49)53(4,5)6;/h9-26,28-29,50-51H,1-8H3;/q-2;+2/t50-,51+;/m1./s1.
What are the key properties of CID 170935591?
CID 170935591 has a molecular weight of 962.07 g/mol, XLogP of 13.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170935591 is sourced from PubChem (CID 170935591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).