CID 139092319

C52H41N5O2Zn — CID 139092319

IUPAC—
SMILESCO[C@@]1(C(C)C)Oc2[n-]c1c(-c1ccccc1)c1ccc([n-]1)[c+](-c1ccccc1)c1ccc([n-]1)[c+](-c1ccccc1)c1ccc([n-]1)c2-c1ccccc1.[Zn+2].c1ccncc1
InChIInChI=1S/C47H36N4O2.C5H5N.Zn/c1-30(2)47(52-3)45-43(33-20-12-6-13-21-33)39-28-26-37(49-39)41(31-16-8-4-9-17-31)35-24-25-36(48-35)42(32-18-10-5-11-19-32)38-27-29-40(50-38)44(46(51-45)53-47)34-22-14-7-15-23-34;1-2-4-6-5-3-1;/h4-30H,1-3H3;1-5H;/q-2;;+2/b45-43-,46-44+;;/t47-;;/m0../s1
InChIKeyCRIZDSYIVHLCCR-QSNSKPTASA-N
MW833.32 g/mol
LogP11.82
Rot. Bonds6

About CID 139092319

CID 139092319 (PubChem CID 139092319) has the molecular formula C52H41N5O2Zn and a molecular weight of 833.32 g/mol.

Molecular Properties

Compound NameCID 139092319
PubChem CID139092319
Molecular FormulaC52H41N5O2Zn
Molecular Weight833.32 g/mol
Exact Mass831.26
IUPAC Name—
SMILESCO[C@@]1(C(C)C)Oc2[n-]c1c(-c1ccccc1)c1ccc([n-]1)[c+](-c1ccccc1)c1ccc([n-]1)[c+](-c1ccccc1)c1ccc([n-]1)c2-c1ccccc1.[Zn+2].c1ccncc1
InChIInChI=1S/C47H36N4O2.C5H5N.Zn/c1-30(2)47(52-3)45-43(33-20-12-6-13-21-33)39-28-26-37(49-39)41(31-16-8-4-9-17-31)35-24-25-36(48-35)42(32-18-10-5-11-19-32)38-27-29-40(50-38)44(46(51-45)53-47)34-22-14-7-15-23-34;1-2-4-6-5-3-1;/h4-30H,1-3H3;1-5H;/q-2;;+2/b45-43-,46-44+;;/t47-;;/m0../s1
InChIKeyCRIZDSYIVHLCCR-QSNSKPTASA-N
XLogP11.82
TPSA87.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.32
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 139092319?
The IUPAC name of CID 139092319 (CID 139092319) is not available.
What is the SMILES notation for CID 139092319?
The canonical SMILES for CID 139092319 is CO[C@@]1(C(C)C)Oc2[n-]c1c(-c1ccccc1)c1ccc([n-]1)[c+](-c1ccccc1)c1ccc([n-]1)[c+](-c1ccccc1)c1ccc([n-]1)c2-c1ccccc1.[Zn+2].c1ccncc1.
What is the InChIKey of CID 139092319?
The InChIKey is CRIZDSYIVHLCCR-QSNSKPTASA-N. The full InChI is InChI=1S/C47H36N4O2.C5H5N.Zn/c1-30(2)47(52-3)45-43(33-20-12-6-13-21-33)39-28-26-37(49-39)41(31-16-8-4-9-17-31)35-24-25-36(48-35)42(32-18-10-5-11-19-32)38-27-29-40(50-38)44(46(51-45)53-47)34-22-14-7-15-23-34;1-2-4-6-5-3-1;/h4-30H,1-3H3;1-5H;/q-2;;+2/b45-43-,46-44+;;/t47-;;/m0../s1.
What are the key properties of CID 139092319?
CID 139092319 has a molecular weight of 833.32 g/mol, XLogP of 11.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139092319 is sourced from PubChem (CID 139092319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).