CID 167381661

C58H59N4OPt- — CID 167381661

IUPAC—
SMILESCC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2cc(C(C)(C)C)ccc2n3-c2cc(C(C)(C)C)ccn2)[c-]c([N+]23[CH-][N@+]2(c2cccc(C(C)(C)C)c2-c2ccccc2)c2ccccc23)c1.[Pt]
InChIInChI=1S/C58H59N4O.Pt/c1-55(2,3)39-25-28-48-46(33-39)45-27-26-43(36-49(45)60(48)53-34-40(29-30-59-53)56(4,5)6)63-44-32-41(57(7,8)9)31-42(35-44)61-37-62(61,51-23-17-16-22-50(51)61)52-24-18-21-47(58(10,11)12)54(52)38-19-14-13-15-20-38;/h13-34,37H,1-12H3;/q-1;/t61?,62-;/m1./s1
InChIKeyYPTRSZOYIXDOBU-QTVCVNGPSA-N
MW1023.21 g/mol
LogP15.77
Rot. Bonds6

About CID 167381661

CID 167381661 (PubChem CID 167381661) has the molecular formula C58H59N4OPt- and a molecular weight of 1023.21 g/mol.

Molecular Properties

Compound NameCID 167381661
PubChem CID167381661
Molecular FormulaC58H59N4OPt-
Molecular Weight1023.21 g/mol
Exact Mass1022.43
IUPAC Name—
SMILESCC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2cc(C(C)(C)C)ccc2n3-c2cc(C(C)(C)C)ccn2)[c-]c([N+]23[CH-][N@+]2(c2cccc(C(C)(C)C)c2-c2ccccc2)c2ccccc23)c1.[Pt]
InChIInChI=1S/C58H59N4O.Pt/c1-55(2,3)39-25-28-48-46(33-39)45-27-26-43(36-49(45)60(48)53-34-40(29-30-59-53)56(4,5)6)63-44-32-41(57(7,8)9)31-42(35-44)61-37-62(61,51-23-17-16-22-50(51)61)52-24-18-21-47(58(10,11)12)54(52)38-19-14-13-15-20-38;/h13-34,37H,1-12H3;/q-1;/t61?,62-;/m1./s1
InChIKeyYPTRSZOYIXDOBU-QTVCVNGPSA-N
XLogP15.77
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.21
LogP ≤ 515.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

CID 167381704
CID 167381704
CID 167382672
CID 167382672
CID 167381828
CID 167381828
CID 167382226
CID 167382226
CID 167381916
CID 167381916
CID 167382276
CID 167382276
CID 167381804
CID 167381804
CID 167382442
CID 167382442
CID 167382705
CID 167382705
CID 167382506
CID 167382506
CID 167382274
CID 167382274
6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-diethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)
CID 153441803

Frequently Asked Questions

What is the IUPAC name of CID 167381661?
The IUPAC name of CID 167381661 (CID 167381661) is not available.
What is the SMILES notation for CID 167381661?
The canonical SMILES for CID 167381661 is CC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2cc(C(C)(C)C)ccc2n3-c2cc(C(C)(C)C)ccn2)[c-]c([N+]23[CH-][N@+]2(c2cccc(C(C)(C)C)c2-c2ccccc2)c2ccccc23)c1.[Pt].
What is the InChIKey of CID 167381661?
The InChIKey is YPTRSZOYIXDOBU-QTVCVNGPSA-N. The full InChI is InChI=1S/C58H59N4O.Pt/c1-55(2,3)39-25-28-48-46(33-39)45-27-26-43(36-49(45)60(48)53-34-40(29-30-59-53)56(4,5)6)63-44-32-41(57(7,8)9)31-42(35-44)61-37-62(61,51-23-17-16-22-50(51)61)52-24-18-21-47(58(10,11)12)54(52)38-19-14-13-15-20-38;/h13-34,37H,1-12H3;/q-1;/t61?,62-;/m1./s1.
What are the key properties of CID 167381661?
CID 167381661 has a molecular weight of 1023.21 g/mol, XLogP of 15.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167381661 is sourced from PubChem (CID 167381661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).