4,7-bis(9-bromoanthracen-1-yl)-1,10-phenanthroline

C40H22Br2N2 — CID 91251642

IUPAC4,7-bis(9-bromoanthracen-1-yl)-1,10-phenanthroline
SMILESBrc1c2ccccc2cc2cccc(-c3ccnc4c3ccc3c(-c5cccc6cc7ccccc7c(Br)c56)ccnc34)c12
InChIInChI=1S/C40H22Br2N2/c41-37-27-11-3-1-7-23(27)21-25-9-5-13-31(35(25)37)29-17-19-43-39-33(29)15-16-34-30(18-20-44-40(34)39)32-14-6-10-26-22-24-8-2-4-12-28(24)38(42)36(26)32/h1-22H
InChIKeyNIPCJFSVGFJPST-UHFFFAOYSA-N
MW690.44 g/mol
LogP12.25
Rot. Bonds2

About 4,7-bis(9-bromoanthracen-1-yl)-1,10-phenanthroline

4,7-bis(9-bromoanthracen-1-yl)-1,10-phenanthroline (PubChem CID 91251642) has the molecular formula C40H22Br2N2 and a molecular weight of 690.44 g/mol. Its IUPAC name is 4,7-bis(9-bromoanthracen-1-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name4,7-bis(9-bromoanthracen-1-yl)-1,10-phenanthroline
PubChem CID91251642
Molecular FormulaC40H22Br2N2
Molecular Weight690.44 g/mol
Exact Mass688.01
IUPAC Name4,7-bis(9-bromoanthracen-1-yl)-1,10-phenanthroline
SMILESBrc1c2ccccc2cc2cccc(-c3ccnc4c3ccc3c(-c5cccc6cc7ccccc7c(Br)c56)ccnc34)c12
InChIInChI=1S/C40H22Br2N2/c41-37-27-11-3-1-7-23(27)21-25-9-5-13-31(35(25)37)29-17-19-43-39-33(29)15-16-34-30(18-20-44-40(34)39)32-14-6-10-26-22-24-8-2-4-12-28(24)38(42)36(26)32/h1-22H
InChIKeyNIPCJFSVGFJPST-UHFFFAOYSA-N
XLogP12.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.44
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

4,7-Diphenyl-1,10-phenanthroline
CID 72812
1,10-Phenanthroline, 5-bromo-
CID 148335
Dibenzo(f,h)quinoxaline
CID 252644
2-Bromo-1,10-phenanthroline
CID 12830247
3,8-Dibromo-1,10-phenanthroline
CID 10991348
5-Phenyl-1,10-phenanthroline
CID 80258
1-[[7-(Quinolin-1-ium-1-ylmethyl)naphthalen-2-yl]methyl]quinolin-1-ium dibromide
CID 54580376
4-(6-Benzo[f]quinolin-4-ium-4-ylhexyl)benzo[f]quinolin-4-ium dibromide
CID 85914657
3-(4-Methylpiperazin-1-yl)-5-(naphthalen-2-yl)quinoline
CID 52937011
(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-(quinolin-4-ylmethyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 118718011
3-Bromo-1,10-phenanthroline
CID 10887632
1,12-Diazaperylene
CID 12028636

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(9-bromoanthracen-1-yl)-1,10-phenanthroline?
The IUPAC name of 4,7-bis(9-bromoanthracen-1-yl)-1,10-phenanthroline (CID 91251642) is 4,7-bis(9-bromoanthracen-1-yl)-1,10-phenanthroline.
What is the SMILES notation for 4,7-bis(9-bromoanthracen-1-yl)-1,10-phenanthroline?
The canonical SMILES for 4,7-bis(9-bromoanthracen-1-yl)-1,10-phenanthroline is Brc1c2ccccc2cc2cccc(-c3ccnc4c3ccc3c(-c5cccc6cc7ccccc7c(Br)c56)ccnc34)c12.
What is the InChIKey of 4,7-bis(9-bromoanthracen-1-yl)-1,10-phenanthroline?
The InChIKey is NIPCJFSVGFJPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22Br2N2/c41-37-27-11-3-1-7-23(27)21-25-9-5-13-31(35(25)37)29-17-19-43-39-33(29)15-16-34-30(18-20-44-40(34)39)32-14-6-10-26-22-24-8-2-4-12-28(24)38(42)36(26)32/h1-22H.
What are the key properties of 4,7-bis(9-bromoanthracen-1-yl)-1,10-phenanthroline?
4,7-bis(9-bromoanthracen-1-yl)-1,10-phenanthroline has a molecular weight of 690.44 g/mol, XLogP of 12.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(9-bromoanthracen-1-yl)-1,10-phenanthroline is sourced from PubChem (CID 91251642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).