CID 170935013

C56H58N4O2Pt — CID 170935013

IUPAC—
SMILES[2H]C1([2H])c2cc(C)c(C)cc2[C@@]2(C)N=C(c3[c-]c(N4c5[c-]c6c(cc5Oc5cc(C)ccc54)c4cc(C)ccc4n6-c4cc(C(C)(C)C)ccn4)cc(C(C)(C)C)c3)O[C@@]12C(C)(C)C.[Pt+2]
InChIInChI=1S/C56H58N4O2.Pt/c1-32-15-17-44-41(21-32)42-29-49-47(30-46(42)60(44)50-28-38(19-20-57-50)52(5,6)7)59(45-18-16-33(2)22-48(45)61-49)40-26-36(25-39(27-40)53(8,9)10)51-58-55(14)43-24-35(4)34(3)23-37(43)31-56(55,62-51)54(11,12)13;/h15-25,27-29H,31H2,1-14H3;/q-2;+2/t55-,56-;/m1./s1/i31D2;
InChIKeyAVGFNRJSDRPOTI-WLOCUXHCSA-N
MW1016.20 g/mol
LogP14.21
Rot. Bonds3

About CID 170935013

CID 170935013 (PubChem CID 170935013) has the molecular formula C56H58N4O2Pt and a molecular weight of 1016.20 g/mol.

Molecular Properties

Compound NameCID 170935013
PubChem CID170935013
Molecular FormulaC56H58N4O2Pt
Molecular Weight1016.20 g/mol
Exact Mass1015.43
IUPAC Name—
SMILES[2H]C1([2H])c2cc(C)c(C)cc2[C@@]2(C)N=C(c3[c-]c(N4c5[c-]c6c(cc5Oc5cc(C)ccc54)c4cc(C)ccc4n6-c4cc(C(C)(C)C)ccn4)cc(C(C)(C)C)c3)O[C@@]12C(C)(C)C.[Pt+2]
InChIInChI=1S/C56H58N4O2.Pt/c1-32-15-17-44-41(21-32)42-29-49-47(30-46(42)60(44)50-28-38(19-20-57-50)52(5,6)7)59(45-18-16-33(2)22-48(45)61-49)40-26-36(25-39(27-40)53(8,9)10)51-58-55(14)43-24-35(4)34(3)23-37(43)31-56(55,62-51)54(11,12)13;/h15-25,27-29H,31H2,1-14H3;/q-2;+2/t55-,56-;/m1./s1/i31D2;
InChIKeyAVGFNRJSDRPOTI-WLOCUXHCSA-N
XLogP14.21
TPSA51.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.20
LogP ≤ 514.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[2-(4,6-ditert-butyl-2-pyridinyl)-3,6-dimethyl-1H-carbazol-1-id-9-yl]benzene-6-id-1-yl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole;platinum(2+)
CID 170934317
(3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[[10-(4-tert-butyl-2-pyridinyl)-3,7-dimethyl-1H-phenothiazin-1-id-2-yl]oxy]benzene-6-id-1-yl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole;platinum(2+)
CID 170935478
CID 170935038
CID 170935038
CID 170935591
CID 170935591
CID 170932891
CID 170932891
CID 170935756
CID 170935756
(3aS,9aS)-7-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]-4,4-dideuterio-3a,6,8,9a-tetramethyl-9H-benzo[f][1,3]benzoxazole;platinum(2+)
CID 170934626
CID 170934303
CID 170934303
(3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[(5,11,14,14,17-pentamethyl-8-thia-1,3-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl)oxy]phenyl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole
CID 170935287
(3aR,8bR)-3a-tert-butyl-2-[3-tert-butyl-5-[(5,10,13,13,16-pentamethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl)oxy]phenyl]-4,4-dideuterio-6,7,8b-trimethylindeno[1,2-d][1,3]oxazole
CID 170935120
(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
(3aS,7aS)-2-[3-tert-butyl-5-[3,6-dimethyl-2-(6-phenylpyrido[2,3-b]indol-9-yl)-1H-carbazol-1-id-9-yl]benzene-6-id-1-yl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole;platinum(2+)
CID 170934543

Frequently Asked Questions

What is the IUPAC name of CID 170935013?
The IUPAC name of CID 170935013 (CID 170935013) is not available.
What is the SMILES notation for CID 170935013?
The canonical SMILES for CID 170935013 is [2H]C1([2H])c2cc(C)c(C)cc2[C@@]2(C)N=C(c3[c-]c(N4c5[c-]c6c(cc5Oc5cc(C)ccc54)c4cc(C)ccc4n6-c4cc(C(C)(C)C)ccn4)cc(C(C)(C)C)c3)O[C@@]12C(C)(C)C.[Pt+2].
What is the InChIKey of CID 170935013?
The InChIKey is AVGFNRJSDRPOTI-WLOCUXHCSA-N. The full InChI is InChI=1S/C56H58N4O2.Pt/c1-32-15-17-44-41(21-32)42-29-49-47(30-46(42)60(44)50-28-38(19-20-57-50)52(5,6)7)59(45-18-16-33(2)22-48(45)61-49)40-26-36(25-39(27-40)53(8,9)10)51-58-55(14)43-24-35(4)34(3)23-37(43)31-56(55,62-51)54(11,12)13;/h15-25,27-29H,31H2,1-14H3;/q-2;+2/t55-,56-;/m1./s1/i31D2;.
What are the key properties of CID 170935013?
CID 170935013 has a molecular weight of 1016.20 g/mol, XLogP of 14.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170935013 is sourced from PubChem (CID 170935013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).