3,5-dimethoxy-N,N-diphenyl-4-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylaniline

C38H27N5O2 — CID 132537800

IUPAC3,5-dimethoxy-N,N-diphenyl-4-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylaniline
SMILESCOc1cc(N(c2ccccc2)c2ccccc2)cc(OC)c1-c1ccc2nc3c4cccnc4c4ncccc4c3nc2c1
InChIInChI=1S/C38H27N5O2/c1-44-32-22-27(43(25-11-5-3-6-12-25)26-13-7-4-8-14-26)23-33(45-2)34(32)24-17-18-30-31(21-24)42-38-29-16-10-20-40-36(29)35-28(37(38)41-30)15-9-19-39-35/h3-23H,1-2H3
InChIKeyHTBDKSQHQLOZNF-UHFFFAOYSA-N
MW585.67 g/mol
LogP9.03
Rot. Bonds6

About 3,5-dimethoxy-N,N-diphenyl-4-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylaniline

3,5-dimethoxy-N,N-diphenyl-4-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylaniline (PubChem CID 132537800) has the molecular formula C38H27N5O2 and a molecular weight of 585.67 g/mol. Its IUPAC name is 3,5-dimethoxy-N,N-diphenyl-4-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylaniline.

Molecular Properties

Compound Name3,5-dimethoxy-N,N-diphenyl-4-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylaniline
PubChem CID132537800
Molecular FormulaC38H27N5O2
Molecular Weight585.67 g/mol
Exact Mass585.22
IUPAC Name3,5-dimethoxy-N,N-diphenyl-4-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylaniline
SMILESCOc1cc(N(c2ccccc2)c2ccccc2)cc(OC)c1-c1ccc2nc3c4cccnc4c4ncccc4c3nc2c1
InChIInChI=1S/C38H27N5O2/c1-44-32-22-27(43(25-11-5-3-6-12-25)26-13-7-4-8-14-26)23-33(45-2)34(32)24-17-18-30-31(21-24)42-38-29-16-10-20-40-36(29)35-28(37(38)41-30)15-9-19-39-35/h3-23H,1-2H3
InChIKeyHTBDKSQHQLOZNF-UHFFFAOYSA-N
XLogP9.03
TPSA73.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.67
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N,N-diphenyl-4-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylaniline?
The IUPAC name of 3,5-dimethoxy-N,N-diphenyl-4-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylaniline (CID 132537800) is 3,5-dimethoxy-N,N-diphenyl-4-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylaniline.
What is the SMILES notation for 3,5-dimethoxy-N,N-diphenyl-4-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylaniline?
The canonical SMILES for 3,5-dimethoxy-N,N-diphenyl-4-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylaniline is COc1cc(N(c2ccccc2)c2ccccc2)cc(OC)c1-c1ccc2nc3c4cccnc4c4ncccc4c3nc2c1.
What is the InChIKey of 3,5-dimethoxy-N,N-diphenyl-4-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylaniline?
The InChIKey is HTBDKSQHQLOZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27N5O2/c1-44-32-22-27(43(25-11-5-3-6-12-25)26-13-7-4-8-14-26)23-33(45-2)34(32)24-17-18-30-31(21-24)42-38-29-16-10-20-40-36(29)35-28(37(38)41-30)15-9-19-39-35/h3-23H,1-2H3.
What are the key properties of 3,5-dimethoxy-N,N-diphenyl-4-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylaniline?
3,5-dimethoxy-N,N-diphenyl-4-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylaniline has a molecular weight of 585.67 g/mol, XLogP of 9.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N,N-diphenyl-4-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylaniline is sourced from PubChem (CID 132537800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).