CID 167382442

C58H59N4OPt- — CID 167382442

IUPAC—
SMILESCCC(C)(CC)c1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C(C)(CC)CC)ccn2)[c-]c([N+]23[CH-][N@+]2(c2cc(-c4ccccc4)cc(C(C)(C)C)c2)c2ccccc23)c1.[Pt]
InChIInChI=1S/C58H59N4O.Pt/c1-10-57(8,11-2)42-29-30-59-55(36-42)60-51-24-18-17-23-49(51)50-28-27-47(38-52(50)60)63-48-35-44(58(9,12-3)13-4)34-46(37-48)62-39-61(62,53-25-19-20-26-54(53)62)45-32-41(40-21-15-14-16-22-40)31-43(33-45)56(5,6)7;/h14-36,39H,10-13H2,1-9H3;/q-1;/t61-,62?;/m0./s1
InChIKeyGYTFJZNISWRNGO-GWQQLZOOSA-N
MW1023.21 g/mol
LogP16.03
Rot. Bonds12

About CID 167382442

CID 167382442 (PubChem CID 167382442) has the molecular formula C58H59N4OPt- and a molecular weight of 1023.21 g/mol.

Molecular Properties

Compound NameCID 167382442
PubChem CID167382442
Molecular FormulaC58H59N4OPt-
Molecular Weight1023.21 g/mol
Exact Mass1022.43
IUPAC Name—
SMILESCCC(C)(CC)c1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C(C)(CC)CC)ccn2)[c-]c([N+]23[CH-][N@+]2(c2cc(-c4ccccc4)cc(C(C)(C)C)c2)c2ccccc23)c1.[Pt]
InChIInChI=1S/C58H59N4O.Pt/c1-10-57(8,11-2)42-29-30-59-55(36-42)60-51-24-18-17-23-49(51)50-28-27-47(38-52(50)60)63-48-35-44(58(9,12-3)13-4)34-46(37-48)62-39-61(62,53-25-19-20-26-54(53)62)45-32-41(40-21-15-14-16-22-40)31-43(33-45)56(5,6)7;/h14-36,39H,10-13H2,1-9H3;/q-1;/t61-,62?;/m0./s1
InChIKeyGYTFJZNISWRNGO-GWQQLZOOSA-N
XLogP16.03
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.21
LogP ≤ 516.03
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 167382276
CID 167382276
CID 167381804
CID 167381804
CID 167381916
CID 167381916
CID 167382443
CID 167382443
CID 167382226
CID 167382226
CID 167382672
CID 167382672
CID 167381661
CID 167381661
CID 167382705
CID 167382705
CID 167382506
CID 167382506
CID 167382274
CID 167382274
CID 167381828
CID 167381828
CID 167381704
CID 167381704

Frequently Asked Questions

What is the IUPAC name of CID 167382442?
The IUPAC name of CID 167382442 (CID 167382442) is not available.
What is the SMILES notation for CID 167382442?
The canonical SMILES for CID 167382442 is CCC(C)(CC)c1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C(C)(CC)CC)ccn2)[c-]c([N+]23[CH-][N@+]2(c2cc(-c4ccccc4)cc(C(C)(C)C)c2)c2ccccc23)c1.[Pt].
What is the InChIKey of CID 167382442?
The InChIKey is GYTFJZNISWRNGO-GWQQLZOOSA-N. The full InChI is InChI=1S/C58H59N4O.Pt/c1-10-57(8,11-2)42-29-30-59-55(36-42)60-51-24-18-17-23-49(51)50-28-27-47(38-52(50)60)63-48-35-44(58(9,12-3)13-4)34-46(37-48)62-39-61(62,53-25-19-20-26-54(53)62)45-32-41(40-21-15-14-16-22-40)31-43(33-45)56(5,6)7;/h14-36,39H,10-13H2,1-9H3;/q-1;/t61-,62?;/m0./s1.
What are the key properties of CID 167382442?
CID 167382442 has a molecular weight of 1023.21 g/mol, XLogP of 16.03, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167382442 is sourced from PubChem (CID 167382442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).