CID 170935756

C56H50N4OPt — CID 170935756

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c4c(cc3c3ccccc32)C(C)(C)c2ccccc2N4c2[c-]c(C3=N[C@]4(C)C(C)(C)c5ccccc5[C@]4(C)O3)cc(-c3ccccc3)c2)c1.[Pt+2]
InChIInChI=1S/C56H50N4O.Pt/c1-52(2,3)38-27-28-57-50(32-38)60-46-25-17-13-21-40(46)41-33-45-49(34-48(41)60)59(47-26-18-16-24-44(47)53(45,4)5)39-30-36(35-19-11-10-12-20-35)29-37(31-39)51-58-56(9)54(6,7)42-22-14-15-23-43(42)55(56,8)61-51;/h10-30,32-33H,1-9H3;/q-2;+2/t55-,56+;/m0./s1
InChIKeyKQLOVENJPPEJJH-AFZHLTNFSA-N
MW990.12 g/mol
LogP13.59
Rot. Bonds4

About CID 170935756

CID 170935756 (PubChem CID 170935756) has the molecular formula C56H50N4OPt and a molecular weight of 990.12 g/mol.

Molecular Properties

Compound NameCID 170935756
PubChem CID170935756
Molecular FormulaC56H50N4OPt
Molecular Weight990.12 g/mol
Exact Mass989.36
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c4c(cc3c3ccccc32)C(C)(C)c2ccccc2N4c2[c-]c(C3=N[C@]4(C)C(C)(C)c5ccccc5[C@]4(C)O3)cc(-c3ccccc3)c2)c1.[Pt+2]
InChIInChI=1S/C56H50N4O.Pt/c1-52(2,3)38-27-28-57-50(32-38)60-46-25-17-13-21-40(46)41-33-45-49(34-48(41)60)59(47-26-18-16-24-44(47)53(45,4)5)39-30-36(35-19-11-10-12-20-35)29-37(31-39)51-58-56(9)54(6,7)42-22-14-15-23-43(42)55(56,8)61-51;/h10-30,32-33H,1-9H3;/q-2;+2/t55-,56+;/m0./s1
InChIKeyKQLOVENJPPEJJH-AFZHLTNFSA-N
XLogP13.59
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.12
LogP ≤ 513.59
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 170934303
CID 170934303
CID 170935591
CID 170935591
CID 170935038
CID 170935038
CID 170935368
CID 170935368
CID 170932891
CID 170932891
(3aR,8bS)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-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-nonaen-14-yl]-5-methylphenyl]-3a,4,4,8b-tetramethylindeno[2,1-d][1,3]thiazole
CID 170933467
CID 157126786
CID 157126786
CID 162118924
CID 162118924
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 169066090
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-ditert-butyl-4-phenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 176783241
11-[3-[3-[[9-(4-tert-butyl-2-pyridinyl)-6-phenyl-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2H-benzimidazol-2-id-1-yl]-14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;platinum
CID 169294302
(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

Frequently Asked Questions

What is the IUPAC name of CID 170935756?
The IUPAC name of CID 170935756 (CID 170935756) is not available.
What is the SMILES notation for CID 170935756?
The canonical SMILES for CID 170935756 is CC(C)(C)c1ccnc(-n2c3[c-]c4c(cc3c3ccccc32)C(C)(C)c2ccccc2N4c2[c-]c(C3=N[C@]4(C)C(C)(C)c5ccccc5[C@]4(C)O3)cc(-c3ccccc3)c2)c1.[Pt+2].
What is the InChIKey of CID 170935756?
The InChIKey is KQLOVENJPPEJJH-AFZHLTNFSA-N. The full InChI is InChI=1S/C56H50N4O.Pt/c1-52(2,3)38-27-28-57-50(32-38)60-46-25-17-13-21-40(46)41-33-45-49(34-48(41)60)59(47-26-18-16-24-44(47)53(45,4)5)39-30-36(35-19-11-10-12-20-35)29-37(31-39)51-58-56(9)54(6,7)42-22-14-15-23-43(42)55(56,8)61-51;/h10-30,32-33H,1-9H3;/q-2;+2/t55-,56+;/m0./s1.
What are the key properties of CID 170935756?
CID 170935756 has a molecular weight of 990.12 g/mol, XLogP of 13.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170935756 is sourced from PubChem (CID 170935756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).