CID 170934538

C49H51N3O2Pt — CID 170934538

IUPAC—
SMILESCc1cc(C)c(-c2cc(Oc3[c-]c4c(cc3C)c3cc(C(C)(C)C)cc5c3n4-c3ncc(C)cc3C5(C)C)[c-]c(C3=N[C@]4(C)CCC[C@]4(C)O3)c2)c(C)c1.[Pt+2]
InChIInChI=1S/C49H51N3O2.Pt/c1-27-16-30(4)42(31(5)17-27)32-20-33(45-51-48(11)14-13-15-49(48,12)54-45)22-35(21-32)53-41-25-40-36(19-29(41)3)37-23-34(46(6,7)8)24-38-43(37)52(40)44-39(47(38,9)10)18-28(2)26-50-44;/h16-21,23-24,26H,13-15H2,1-12H3;/q-2;+2/t48-,49+;/m1./s1
InChIKeyKGLQAHLAPNSASI-LSUIHDIJSA-N
MW909.04 g/mol
LogP12.19
Rot. Bonds4

About CID 170934538

CID 170934538 (PubChem CID 170934538) has the molecular formula C49H51N3O2Pt and a molecular weight of 909.04 g/mol.

Molecular Properties

Compound NameCID 170934538
PubChem CID170934538
Molecular FormulaC49H51N3O2Pt
Molecular Weight909.04 g/mol
Exact Mass908.36
IUPAC Name—
SMILESCc1cc(C)c(-c2cc(Oc3[c-]c4c(cc3C)c3cc(C(C)(C)C)cc5c3n4-c3ncc(C)cc3C5(C)C)[c-]c(C3=N[C@]4(C)CCC[C@]4(C)O3)c2)c(C)c1.[Pt+2]
InChIInChI=1S/C49H51N3O2.Pt/c1-27-16-30(4)42(31(5)17-27)32-20-33(45-51-48(11)14-13-15-49(48,12)54-45)22-35(21-32)53-41-25-40-36(19-29(41)3)37-23-34(46(6,7)8)24-38-43(37)52(40)44-39(47(38,9)10)18-28(2)26-50-44;/h16-21,23-24,26H,13-15H2,1-12H3;/q-2;+2/t48-,49+;/m1./s1
InChIKeyKGLQAHLAPNSASI-LSUIHDIJSA-N
XLogP12.19
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.04
LogP ≤ 512.19
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 170935004
CID 170935004
CID 170932366
CID 170932366
CID 170932318
CID 170932318
(3aR,6aS)-2-[3-[3-(7-tert-butyl-5,5-dimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]benzene-2-id-1-yl]-3a,6a-dimethyl-5,6-dihydro-4H-cyclopenta[d][1,3]oxazole;platinum(2+)
CID 170933897
(3aS,7aS)-2-[3-tert-butyl-5-[(10-tert-butyl-5,13,13,16-tetramethyl-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]-3a,7a-dimethyl-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 170932699
(3aR,8bS)-8b-tert-butyl-2-[3-tert-butyl-5-[3-(7-tert-butyl-3,5,5-trimethylbenzo[b][1,8]naphthyridin-10-yl)-5-methylbenzene-2-id-1-yl]oxybenzene-6-id-1-yl]-3a,6,7-trimethyl-4H-indeno[2,1-d][1,3]oxazole;platinum(2+)
CID 170934919
CID 170935686
CID 170935686
CID 170933627
CID 170933627
CID 170932203
CID 170932203
CID 170934055
CID 170934055
(3aR,6aS)-2-[3-[[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-propan-2-ylbenzene-2-id-1-yl]-3a,6a-dimethyl-5,6-dihydro-4H-cyclopenta[d][1,3]oxazole;platinum(2+)
CID 170932597
(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 170934538?
The IUPAC name of CID 170934538 (CID 170934538) is not available.
What is the SMILES notation for CID 170934538?
The canonical SMILES for CID 170934538 is Cc1cc(C)c(-c2cc(Oc3[c-]c4c(cc3C)c3cc(C(C)(C)C)cc5c3n4-c3ncc(C)cc3C5(C)C)[c-]c(C3=N[C@]4(C)CCC[C@]4(C)O3)c2)c(C)c1.[Pt+2].
What is the InChIKey of CID 170934538?
The InChIKey is KGLQAHLAPNSASI-LSUIHDIJSA-N. The full InChI is InChI=1S/C49H51N3O2.Pt/c1-27-16-30(4)42(31(5)17-27)32-20-33(45-51-48(11)14-13-15-49(48,12)54-45)22-35(21-32)53-41-25-40-36(19-29(41)3)37-23-34(46(6,7)8)24-38-43(37)52(40)44-39(47(38,9)10)18-28(2)26-50-44;/h16-21,23-24,26H,13-15H2,1-12H3;/q-2;+2/t48-,49+;/m1./s1.
What are the key properties of CID 170934538?
CID 170934538 has a molecular weight of 909.04 g/mol, XLogP of 12.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170934538 is sourced from PubChem (CID 170934538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).