CID 166564504

C58H41N3O2 — CID 166564504

IUPAC—
SMILESCC(C)(C)C1=CC(=NC=C1)C2=CC=CC=C2C3=CC=CC4=C3[N+]5=[C-]N(C6=CC=CC(=C65)C7=CC=CC=C7C8=CC=CC=C48)C9=CC(=CC=C9)OC1=CC2=C(C=C1)C1=CC=CC=C1O2
InChIInChI=1S/C58H41N3O2/c1-58(2,3)37-31-32-59-52(33-37)46-22-9-8-21-45(46)50-25-13-24-49-43-19-6-4-17-41(43)42-18-5-7-20-44(42)51-26-14-27-53-57(51)61(56(49)50)36-60(53)38-15-12-16-39(34-38)62-40-29-30-48-47-23-10-11-28-54(47)63-55(48)35-40/h4-35H,1-3H3
InChIKeyAGGAVQMPQQKHTG-UHFFFAOYSA-N
MW812.00 g/mol
LogP15.00
Rot. Bonds6

About CID 166564504

CID 166564504 (PubChem CID 166564504) has the molecular formula C58H41N3O2 and a molecular weight of 812.00 g/mol.

Molecular Properties

Compound NameCID 166564504
PubChem CID166564504
Molecular FormulaC58H41N3O2
Molecular Weight812.00 g/mol
Exact Mass811.32
IUPAC Name—
SMILESCC(C)(C)C1=CC(=NC=C1)C2=CC=CC=C2C3=CC=CC4=C3[N+]5=[C-]N(C6=CC=CC(=C65)C7=CC=CC=C7C8=CC=CC=C48)C9=CC(=CC=C9)OC1=CC2=C(C=C1)C1=CC=CC=C1O2
InChIInChI=1S/C58H41N3O2/c1-58(2,3)37-31-32-59-52(33-37)46-22-9-8-21-45(46)50-25-13-24-49-43-19-6-4-17-41(43)42-18-5-7-20-44(42)51-26-14-27-53-57(51)61(56(49)50)36-60(53)38-15-12-16-39(34-38)62-40-29-30-48-47-23-10-11-28-54(47)63-55(48)35-40/h4-35H,1-3H3
InChIKeyAGGAVQMPQQKHTG-UHFFFAOYSA-N
XLogP15.00
TPSA41.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms63
Complexity1590

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.00
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 166564504?
The IUPAC name of CID 166564504 (CID 166564504) is not available.
What is the SMILES notation for CID 166564504?
The canonical SMILES for CID 166564504 is CC(C)(C)C1=CC(=NC=C1)C2=CC=CC=C2C3=CC=CC4=C3[N+]5=[C-]N(C6=CC=CC(=C65)C7=CC=CC=C7C8=CC=CC=C48)C9=CC(=CC=C9)OC1=CC2=C(C=C1)C1=CC=CC=C1O2.
What is the InChIKey of CID 166564504?
The InChIKey is AGGAVQMPQQKHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H41N3O2/c1-58(2,3)37-31-32-59-52(33-37)46-22-9-8-21-45(46)50-25-13-24-49-43-19-6-4-17-41(43)42-18-5-7-20-44(42)51-26-14-27-53-57(51)61(56(49)50)36-60(53)38-15-12-16-39(34-38)62-40-29-30-48-47-23-10-11-28-54(47)63-55(48)35-40/h4-35H,1-3H3.
What are the key properties of CID 166564504?
CID 166564504 has a molecular weight of 812.00 g/mol, XLogP of 15.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166564504 is sourced from PubChem (CID 166564504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).