CID 170935038

C57H54N4OPt — CID 170935038

IUPAC—
SMILESCc1ccc2c(c1)C(C)(C)c1cc3c4cc(C)ccc4n(-c4cc(C(C)(C)C)ccn4)c3[c-]c1N2c1[c-]c(C2=N[C@H](c3ccccc3)[C@@H](c3ccccc3)O2)cc(C(C)(C)C)c1.[Pt+2]
InChIInChI=1S/C57H54N4O.Pt/c1-35-21-23-47-43(27-35)44-33-46-50(34-49(44)61(47)51-32-40(25-26-58-51)55(3,4)5)60(48-24-22-36(2)28-45(48)57(46,9)10)42-30-39(29-41(31-42)56(6,7)8)54-59-52(37-17-13-11-14-18-37)53(62-54)38-19-15-12-16-20-38;/h11-29,31-33,52-53H,1-10H3;/q-2;+2/t52-,53-;/m1./s1
InChIKeyPFPUCHGAZRUOTO-WWQJKYSCSA-N
MW1006.16 g/mol
LogP14.36
Rot. Bonds5

About CID 170935038

CID 170935038 (PubChem CID 170935038) has the molecular formula C57H54N4OPt and a molecular weight of 1006.16 g/mol.

Molecular Properties

Compound NameCID 170935038
PubChem CID170935038
Molecular FormulaC57H54N4OPt
Molecular Weight1006.16 g/mol
Exact Mass1005.39
IUPAC Name—
SMILESCc1ccc2c(c1)C(C)(C)c1cc3c4cc(C)ccc4n(-c4cc(C(C)(C)C)ccn4)c3[c-]c1N2c1[c-]c(C2=N[C@H](c3ccccc3)[C@@H](c3ccccc3)O2)cc(C(C)(C)C)c1.[Pt+2]
InChIInChI=1S/C57H54N4O.Pt/c1-35-21-23-47-43(27-35)44-33-46-50(34-49(44)61(47)51-32-40(25-26-58-51)55(3,4)5)60(48-24-22-36(2)28-45(48)57(46,9)10)42-30-39(29-41(31-42)56(6,7)8)54-59-52(37-17-13-11-14-18-37)53(62-54)38-19-15-12-16-20-38;/h11-29,31-33,52-53H,1-10H3;/q-2;+2/t52-,53-;/m1./s1
InChIKeyPFPUCHGAZRUOTO-WWQJKYSCSA-N
XLogP14.36
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.16
LogP ≤ 514.36
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 170935591
CID 170935591
CID 170932891
CID 170932891
CID 170934303
CID 170934303
(4R,5R)-2-[3-tert-butyl-5-[3-(7-tert-butyl-4,5,5-trimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxybenzene-6-id-1-yl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole;platinum(2+)
CID 170933383
CID 170935756
CID 170935756
CID 170935013
CID 170935013
(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
(4R,5S)-2-[3-[[9-(4-tert-butyl-2-pyridinyl)-6-methyl-1H-carbazol-1-id-2-yl]oxy]-5-phenylbenzene-2-id-1-yl]-5-phenyl-4-(trideuteriomethyl)-4,5-dihydro-1,3-oxazole;platinum(2+)
CID 170932316
(4R)-4-tert-butyl-2-[3-tert-butyl-5-[[10-(4-tert-butyl-2-pyridinyl)-2,7,9,9-tetramethyl-4H-acridin-4-id-3-yl]oxy]benzene-6-id-1-yl]-4-methyl-5H-1,3-oxazole;platinum(2+)
CID 170935450
CID 170935368
CID 170935368
(4R)-4-benzhydryl-2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,5-dihydro-1,3-thiazole
CID 170934354
2-[3-tert-butyl-5-[10-(4-tert-butyl-2-pyridinyl)-6,18,21,21-tetramethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-14-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 170935126

Frequently Asked Questions

What is the IUPAC name of CID 170935038?
The IUPAC name of CID 170935038 (CID 170935038) is not available.
What is the SMILES notation for CID 170935038?
The canonical SMILES for CID 170935038 is Cc1ccc2c(c1)C(C)(C)c1cc3c4cc(C)ccc4n(-c4cc(C(C)(C)C)ccn4)c3[c-]c1N2c1[c-]c(C2=N[C@H](c3ccccc3)[C@@H](c3ccccc3)O2)cc(C(C)(C)C)c1.[Pt+2].
What is the InChIKey of CID 170935038?
The InChIKey is PFPUCHGAZRUOTO-WWQJKYSCSA-N. The full InChI is InChI=1S/C57H54N4O.Pt/c1-35-21-23-47-43(27-35)44-33-46-50(34-49(44)61(47)51-32-40(25-26-58-51)55(3,4)5)60(48-24-22-36(2)28-45(48)57(46,9)10)42-30-39(29-41(31-42)56(6,7)8)54-59-52(37-17-13-11-14-18-37)53(62-54)38-19-15-12-16-20-38;/h11-29,31-33,52-53H,1-10H3;/q-2;+2/t52-,53-;/m1./s1.
What are the key properties of CID 170935038?
CID 170935038 has a molecular weight of 1006.16 g/mol, XLogP of 14.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170935038 is sourced from PubChem (CID 170935038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).