10-(10-bromoanthracen-9-yl)-7-phenylbenzo[k][1,8]phenanthroline

C36H21BrN2 — CID 122472009

IUPAC10-(10-bromoanthracen-9-yl)-7-phenylbenzo[k][1,8]phenanthroline
SMILESBrc1c2ccccc2c(-c2ccc3c(c2)nc(-c2ccccc2)c2ccc4cccnc4c23)c2ccccc12
InChIInChI=1S/C36H21BrN2/c37-34-27-14-6-4-12-25(27)32(26-13-5-7-15-28(26)34)24-17-18-29-31(21-24)39-35(22-9-2-1-3-10-22)30-19-16-23-11-8-20-38-36(23)33(29)30/h1-21H
InChIKeyGNEMJTLKUHRTJU-UHFFFAOYSA-N
MW561.48 g/mol
LogP10.34
Rot. Bonds2

About 10-(10-bromoanthracen-9-yl)-7-phenylbenzo[k][1,8]phenanthroline

10-(10-bromoanthracen-9-yl)-7-phenylbenzo[k][1,8]phenanthroline (PubChem CID 122472009) has the molecular formula C36H21BrN2 and a molecular weight of 561.48 g/mol. Its IUPAC name is 10-(10-bromoanthracen-9-yl)-7-phenylbenzo[k][1,8]phenanthroline.

Molecular Properties

Compound Name10-(10-bromoanthracen-9-yl)-7-phenylbenzo[k][1,8]phenanthroline
PubChem CID122472009
Molecular FormulaC36H21BrN2
Molecular Weight561.48 g/mol
Exact Mass560.09
IUPAC Name10-(10-bromoanthracen-9-yl)-7-phenylbenzo[k][1,8]phenanthroline
SMILESBrc1c2ccccc2c(-c2ccc3c(c2)nc(-c2ccccc2)c2ccc4cccnc4c23)c2ccccc12
InChIInChI=1S/C36H21BrN2/c37-34-27-14-6-4-12-25(27)32(26-13-5-7-15-28(26)34)24-17-18-29-31(21-24)39-35(22-9-2-1-3-10-22)30-19-16-23-11-8-20-38-36(23)33(29)30/h1-21H
InChIKeyGNEMJTLKUHRTJU-UHFFFAOYSA-N
XLogP10.34
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.48
LogP ≤ 510.34
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

15-phenyl-19-(10-pyridin-4-ylanthracen-9-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
CID 129037760
10-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylbenzo[k][1,8]phenanthroline
CID 122471965
10-(4-diphenylphosphorylphenyl)-7-phenylbenzo[k][1,8]phenanthroline
CID 122471916
3-[10-(3,5-dipyridin-3-ylphenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine
CID 118332288
15-[4-(3-pyridin-4-ylphenyl)phenyl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
CID 129037664
7-(4-dibenzofuran-2-ylphenyl)benzo[k][1,8]phenanthroline
CID 122471874
oxo-phenyl-(15-phenyl-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaen-19-yl)phosphanium
CID 129037726
7-(3-diphenylphosphorylphenyl)benzo[k][1,8]phenanthroline
CID 122471852
6-[4-[6-(1,10-phenanthrolin-5-yl)naphthalen-2-yl]phenyl]benzo[k]phenanthridine
CID 146231062
7-(4-dibenzofuran-4-ylphenyl)benzo[k][1,8]phenanthroline
CID 122471900
6-[4-(1,8-phenanthrolin-7-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-3-amine
CID 171055269
7-(10-quinolin-7-ylanthracen-9-yl)quinoline
CID 167164576

Frequently Asked Questions

What is the IUPAC name of 10-(10-bromoanthracen-9-yl)-7-phenylbenzo[k][1,8]phenanthroline?
The IUPAC name of 10-(10-bromoanthracen-9-yl)-7-phenylbenzo[k][1,8]phenanthroline (CID 122472009) is 10-(10-bromoanthracen-9-yl)-7-phenylbenzo[k][1,8]phenanthroline.
What is the SMILES notation for 10-(10-bromoanthracen-9-yl)-7-phenylbenzo[k][1,8]phenanthroline?
The canonical SMILES for 10-(10-bromoanthracen-9-yl)-7-phenylbenzo[k][1,8]phenanthroline is Brc1c2ccccc2c(-c2ccc3c(c2)nc(-c2ccccc2)c2ccc4cccnc4c23)c2ccccc12.
What is the InChIKey of 10-(10-bromoanthracen-9-yl)-7-phenylbenzo[k][1,8]phenanthroline?
The InChIKey is GNEMJTLKUHRTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21BrN2/c37-34-27-14-6-4-12-25(27)32(26-13-5-7-15-28(26)34)24-17-18-29-31(21-24)39-35(22-9-2-1-3-10-22)30-19-16-23-11-8-20-38-36(23)33(29)30/h1-21H.
What are the key properties of 10-(10-bromoanthracen-9-yl)-7-phenylbenzo[k][1,8]phenanthroline?
10-(10-bromoanthracen-9-yl)-7-phenylbenzo[k][1,8]phenanthroline has a molecular weight of 561.48 g/mol, XLogP of 10.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(10-bromoanthracen-9-yl)-7-phenylbenzo[k][1,8]phenanthroline is sourced from PubChem (CID 122472009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).