10-bromophenanthro[9,10-b]pyrazine;10-[4-(trifluoromethyl)phenyl]phenanthro[9,10-b]pyrazine

C39H22BrF3N4 — CID 160913415

IUPAC10-bromophenanthro[9,10-b]pyrazine;10-[4-(trifluoromethyl)phenyl]phenanthro[9,10-b]pyrazine
SMILESBrc1ccc2c(c1)c1ccccc1c1nccnc21.FC(F)(F)c1ccc(-c2ccc3c(c2)c2ccccc2c2nccnc32)cc1
InChIInChI=1S/C23H13F3N2.C16H9BrN2/c24-23(25,26)16-8-5-14(6-9-16)15-7-10-19-20(13-15)17-3-1-2-4-18(17)21-22(19)28-12-11-27-21;17-10-5-6-13-14(9-10)11-3-1-2-4-12(11)15-16(13)19-8-7-18-15/h1-13H;1-9H
InChIKeySRBZUAJTVZQSSC-UHFFFAOYSA-N
MW683.53 g/mol
LogP11.32
Rot. Bonds1

About 10-bromophenanthro[9,10-b]pyrazine;10-[4-(trifluoromethyl)phenyl]phenanthro[9,10-b]pyrazine

10-bromophenanthro[9,10-b]pyrazine;10-[4-(trifluoromethyl)phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 160913415) has the molecular formula C39H22BrF3N4 and a molecular weight of 683.53 g/mol. Its IUPAC name is 10-bromophenanthro[9,10-b]pyrazine;10-[4-(trifluoromethyl)phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name10-bromophenanthro[9,10-b]pyrazine;10-[4-(trifluoromethyl)phenyl]phenanthro[9,10-b]pyrazine
PubChem CID160913415
Molecular FormulaC39H22BrF3N4
Molecular Weight683.53 g/mol
Exact Mass682.10
IUPAC Name10-bromophenanthro[9,10-b]pyrazine;10-[4-(trifluoromethyl)phenyl]phenanthro[9,10-b]pyrazine
SMILESBrc1ccc2c(c1)c1ccccc1c1nccnc21.FC(F)(F)c1ccc(-c2ccc3c(c2)c2ccccc2c2nccnc32)cc1
InChIInChI=1S/C23H13F3N2.C16H9BrN2/c24-23(25,26)16-8-5-14(6-9-16)15-7-10-19-20(13-15)17-3-1-2-4-18(17)21-22(19)28-12-11-27-21;17-10-5-6-13-14(9-10)11-3-1-2-4-12(11)15-16(13)19-8-7-18-15/h1-13H;1-9H
InChIKeySRBZUAJTVZQSSC-UHFFFAOYSA-N
XLogP11.32
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.53
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Phenyl-1,10-phenanthroline
CID 80258
3,6-Bis(4-methylpiperazin-1-yl)-11-(trifluoromethyl)phenanthro[9,10-b]quinoxaline
CID 166627599
1,12-Diazaperylene
CID 12028636
N-quinolin-8-yl-2-(trifluoromethyl)phenanthridin-4-amine
CID 139033649
4,6-Diphenyl-1,10-phenanthroline
CID 85539119
4-[(E)-2-[7-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,10-phenanthrolin-4-yl]ethenyl]-N,N-dimethylaniline
CID 53315261
3-(4-Bromophenyl)benzo[g]quinoxaline
CID 5273858
4,7-Diphenyl-2-(trifluoromethyl)-1,10-phenanthroline
CID 101907344
5-[4-(Trifluoromethyl)phenyl]benzo[f]quinoline
CID 168328056
Dichloro(diphenyl)stannane; 5,6-dimethyl-1,10-phenanthroline
CID 50911786
Benzo[f][1,10]phenanthroline
CID 12290618
5,5'-Bi(1,10-phenanthroline)
CID 15543464

Frequently Asked Questions

What is the IUPAC name of 10-bromophenanthro[9,10-b]pyrazine;10-[4-(trifluoromethyl)phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 10-bromophenanthro[9,10-b]pyrazine;10-[4-(trifluoromethyl)phenyl]phenanthro[9,10-b]pyrazine (CID 160913415) is 10-bromophenanthro[9,10-b]pyrazine;10-[4-(trifluoromethyl)phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 10-bromophenanthro[9,10-b]pyrazine;10-[4-(trifluoromethyl)phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 10-bromophenanthro[9,10-b]pyrazine;10-[4-(trifluoromethyl)phenyl]phenanthro[9,10-b]pyrazine is Brc1ccc2c(c1)c1ccccc1c1nccnc21.FC(F)(F)c1ccc(-c2ccc3c(c2)c2ccccc2c2nccnc32)cc1.
What is the InChIKey of 10-bromophenanthro[9,10-b]pyrazine;10-[4-(trifluoromethyl)phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is SRBZUAJTVZQSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F3N2.C16H9BrN2/c24-23(25,26)16-8-5-14(6-9-16)15-7-10-19-20(13-15)17-3-1-2-4-18(17)21-22(19)28-12-11-27-21;17-10-5-6-13-14(9-10)11-3-1-2-4-12(11)15-16(13)19-8-7-18-15/h1-13H;1-9H.
What are the key properties of 10-bromophenanthro[9,10-b]pyrazine;10-[4-(trifluoromethyl)phenyl]phenanthro[9,10-b]pyrazine?
10-bromophenanthro[9,10-b]pyrazine;10-[4-(trifluoromethyl)phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 683.53 g/mol, XLogP of 11.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromophenanthro[9,10-b]pyrazine;10-[4-(trifluoromethyl)phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 160913415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).