4-(7-iodophenanthro[9,10-b]quinoxalin-11-yl)oxyaniline

C26H16IN3O — CID 3106827

IUPAC4-(7-iodophenanthro[9,10-b]quinoxalin-11-yl)oxyaniline
SMILESNc1ccc(Oc2ccc3nc4c5ccccc5c5ccc(I)cc5c4nc3c2)cc1
InChIInChI=1S/C26H16IN3O/c27-15-5-11-20-19-3-1-2-4-21(19)25-26(22(20)13-15)30-24-14-18(10-12-23(24)29-25)31-17-8-6-16(28)7-9-17/h1-14H,28H2
InChIKeyUPLTUMQXMXCVCS-UHFFFAOYSA-N
MW513.34 g/mol
LogP7.07
Rot. Bonds2

About 4-(7-iodophenanthro[9,10-b]quinoxalin-11-yl)oxyaniline

4-(7-iodophenanthro[9,10-b]quinoxalin-11-yl)oxyaniline (PubChem CID 3106827) has the molecular formula C26H16IN3O and a molecular weight of 513.34 g/mol. Its IUPAC name is 4-(7-iodophenanthro[9,10-b]quinoxalin-11-yl)oxyaniline.

Molecular Properties

Compound Name4-(7-iodophenanthro[9,10-b]quinoxalin-11-yl)oxyaniline
PubChem CID3106827
Molecular FormulaC26H16IN3O
Molecular Weight513.34 g/mol
Exact Mass513.03
IUPAC Name4-(7-iodophenanthro[9,10-b]quinoxalin-11-yl)oxyaniline
SMILESNc1ccc(Oc2ccc3nc4c5ccccc5c5ccc(I)cc5c4nc3c2)cc1
InChIInChI=1S/C26H16IN3O/c27-15-5-11-20-19-3-1-2-4-21(19)25-26(22(20)13-15)30-24-14-18(10-12-23(24)29-25)31-17-8-6-16(28)7-9-17/h1-14H,28H2
InChIKeyUPLTUMQXMXCVCS-UHFFFAOYSA-N
XLogP7.07
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.34
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-acenaphthyleno[1,2-b]quinoxalin-9-yloxyaniline
CID 1320006
3,6-bis(4-methylpiperazin-1-yl)-11-phenoxyphenanthro[9,10-b]quinoxaline
CID 166635861
4-[6-(4-aminophenoxy)naphthalen-2-yl]oxyaniline
CID 21253702
4-[3-(4-aminophenoxy)phenoxy]aniline;benzene-1,4-diamine
CID 158070504
2-triphenylen-2-yloxytriphenylene
CID 142787718
4-phenoxyaniline
CID 158390066
4-(4-aminophenoxy)aniline
CID 161415647
11,12-dimethylphenanthro[9,10-b]quinoxaline-2,7-diamine
CID 14121429
4-[4-(4-aminophenoxy)naphthalen-2-yl]oxyaniline
CID 21253700
1-iodo-3-[3-[4-(3-iodophenoxy)phenoxy]phenoxy]benzene
CID 22494556
6-iodo-N-(4-phenoxyphenyl)quinazolin-4-amine
CID 54010523
3-[4-(4-aminophenoxy)phenoxy]aniline
CID 22184043

Frequently Asked Questions

What is the IUPAC name of 4-(7-iodophenanthro[9,10-b]quinoxalin-11-yl)oxyaniline?
The IUPAC name of 4-(7-iodophenanthro[9,10-b]quinoxalin-11-yl)oxyaniline (CID 3106827) is 4-(7-iodophenanthro[9,10-b]quinoxalin-11-yl)oxyaniline.
What is the SMILES notation for 4-(7-iodophenanthro[9,10-b]quinoxalin-11-yl)oxyaniline?
The canonical SMILES for 4-(7-iodophenanthro[9,10-b]quinoxalin-11-yl)oxyaniline is Nc1ccc(Oc2ccc3nc4c5ccccc5c5ccc(I)cc5c4nc3c2)cc1.
What is the InChIKey of 4-(7-iodophenanthro[9,10-b]quinoxalin-11-yl)oxyaniline?
The InChIKey is UPLTUMQXMXCVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16IN3O/c27-15-5-11-20-19-3-1-2-4-21(19)25-26(22(20)13-15)30-24-14-18(10-12-23(24)29-25)31-17-8-6-16(28)7-9-17/h1-14H,28H2.
What are the key properties of 4-(7-iodophenanthro[9,10-b]quinoxalin-11-yl)oxyaniline?
4-(7-iodophenanthro[9,10-b]quinoxalin-11-yl)oxyaniline has a molecular weight of 513.34 g/mol, XLogP of 7.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-iodophenanthro[9,10-b]quinoxalin-11-yl)oxyaniline is sourced from PubChem (CID 3106827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).