2,7-dibromo-11,12-dimethoxyphenanthro[9,10-b]quinoxaline

C22H14Br2N2O2 — CID 101448354

IUPAC2,7-dibromo-11,12-dimethoxyphenanthro[9,10-b]quinoxaline
SMILESCOc1cc2nc3c4cc(Br)ccc4c4ccc(Br)cc4c3nc2cc1OC
InChIInChI=1S/C22H14Br2N2O2/c1-27-19-9-17-18(10-20(19)28-2)26-22-16-8-12(24)4-6-14(16)13-5-3-11(23)7-15(13)21(22)25-17/h3-10H,1-2H3
InChIKeyUJHOQLZFZKLEDM-UHFFFAOYSA-N
MW498.17 g/mol
LogP6.63
Rot. Bonds2

About 2,7-dibromo-11,12-dimethoxyphenanthro[9,10-b]quinoxaline

2,7-dibromo-11,12-dimethoxyphenanthro[9,10-b]quinoxaline (PubChem CID 101448354) has the molecular formula C22H14Br2N2O2 and a molecular weight of 498.17 g/mol. Its IUPAC name is 2,7-dibromo-11,12-dimethoxyphenanthro[9,10-b]quinoxaline.

Molecular Properties

Compound Name2,7-dibromo-11,12-dimethoxyphenanthro[9,10-b]quinoxaline
PubChem CID101448354
Molecular FormulaC22H14Br2N2O2
Molecular Weight498.17 g/mol
Exact Mass495.94
IUPAC Name2,7-dibromo-11,12-dimethoxyphenanthro[9,10-b]quinoxaline
SMILESCOc1cc2nc3c4cc(Br)ccc4c4ccc(Br)cc4c3nc2cc1OC
InChIInChI=1S/C22H14Br2N2O2/c1-27-19-9-17-18(10-20(19)28-2)26-22-16-8-12(24)4-6-14(16)13-5-3-11(23)7-15(13)21(22)25-17/h3-10H,1-2H3
InChIKeyUJHOQLZFZKLEDM-UHFFFAOYSA-N
XLogP6.63
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.17
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,7,11-tribromophenanthro[9,10-b]quinoxaline
CID 162716062
7-bromo-4-methoxy-2-methylquinoline
CID 82581190
7-bromo-2-chloro-4-methoxyquinoline
CID 86036464
6-bromo-4-methoxy-1-methylnaphthalen-2-ol
CID 139719287
11,12-dimethoxyquinoxalino[2,3-f][1,10]phenanthroline;bis(1,10-phenanthroline);ruthenium(2+)
CID 139247806
2,3,9,10-tetramethoxy-7-methylbenzo[c]acridine
CID 19610813
6-bromo-2-methoxynaphthalen-1-amine
CID 54370275
6,7-dimethoxy-2,3-diphenylquinoxaline
CID 1236458
3-bromo-6,7-dimethoxyquinoxalin-2-amine
CID 133060724
5-[5-[7-[5-[3,5-bis(N-phenylanilino)phenyl]thiophen-2-yl]-11,12-dimethoxyphenanthro[10,9-b]quinoxalin-2-yl]thiophen-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 101487773
7-bromo-2-methoxy-4-methylquinoline
CID 14570305
11,12-dimethylphenanthro[9,10-b]quinoxaline-2,7-diamine
CID 14121429

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-11,12-dimethoxyphenanthro[9,10-b]quinoxaline?
The IUPAC name of 2,7-dibromo-11,12-dimethoxyphenanthro[9,10-b]quinoxaline (CID 101448354) is 2,7-dibromo-11,12-dimethoxyphenanthro[9,10-b]quinoxaline.
What is the SMILES notation for 2,7-dibromo-11,12-dimethoxyphenanthro[9,10-b]quinoxaline?
The canonical SMILES for 2,7-dibromo-11,12-dimethoxyphenanthro[9,10-b]quinoxaline is COc1cc2nc3c4cc(Br)ccc4c4ccc(Br)cc4c3nc2cc1OC.
What is the InChIKey of 2,7-dibromo-11,12-dimethoxyphenanthro[9,10-b]quinoxaline?
The InChIKey is UJHOQLZFZKLEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Br2N2O2/c1-27-19-9-17-18(10-20(19)28-2)26-22-16-8-12(24)4-6-14(16)13-5-3-11(23)7-15(13)21(22)25-17/h3-10H,1-2H3.
What are the key properties of 2,7-dibromo-11,12-dimethoxyphenanthro[9,10-b]quinoxaline?
2,7-dibromo-11,12-dimethoxyphenanthro[9,10-b]quinoxaline has a molecular weight of 498.17 g/mol, XLogP of 6.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-11,12-dimethoxyphenanthro[9,10-b]quinoxaline is sourced from PubChem (CID 101448354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).