4-bromoaniline;4-bromo-N,N-diphenylaniline;iodobenzene;1,10-phenanthroline

C42H33Br2IN4 — CID 158298198

IUPAC4-bromoaniline;4-bromo-N,N-diphenylaniline;iodobenzene;1,10-phenanthroline
SMILESBrc1ccc(N(c2ccccc2)c2ccccc2)cc1.Ic1ccccc1.Nc1ccc(Br)cc1.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C18H14BrN.C12H8N2.C6H6BrN.C6H5I/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;7-5-1-3-6(8)4-2-5;7-6-4-2-1-3-5-6/h1-14H;1-8H;1-4H,8H2;1-5H
InChIKeyGMECWIQKUNHNGZ-UHFFFAOYSA-N
MW880.47 g/mol
LogP13.02
Rot. Bonds3

About 4-bromoaniline;4-bromo-N,N-diphenylaniline;iodobenzene;1,10-phenanthroline

4-bromoaniline;4-bromo-N,N-diphenylaniline;iodobenzene;1,10-phenanthroline (PubChem CID 158298198) has the molecular formula C42H33Br2IN4 and a molecular weight of 880.47 g/mol. Its IUPAC name is 4-bromoaniline;4-bromo-N,N-diphenylaniline;iodobenzene;1,10-phenanthroline.

Molecular Properties

Compound Name4-bromoaniline;4-bromo-N,N-diphenylaniline;iodobenzene;1,10-phenanthroline
PubChem CID158298198
Molecular FormulaC42H33Br2IN4
Molecular Weight880.47 g/mol
Exact Mass878.01
IUPAC Name4-bromoaniline;4-bromo-N,N-diphenylaniline;iodobenzene;1,10-phenanthroline
SMILESBrc1ccc(N(c2ccccc2)c2ccccc2)cc1.Ic1ccccc1.Nc1ccc(Br)cc1.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C18H14BrN.C12H8N2.C6H6BrN.C6H5I/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;7-5-1-3-6(8)4-2-5;7-6-4-2-1-3-5-6/h1-14H;1-8H;1-4H,8H2;1-5H
InChIKeyGMECWIQKUNHNGZ-UHFFFAOYSA-N
XLogP13.02
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.47
LogP ≤ 513.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

aniline;4-bromo-N-(4-bromophenyl)-N-phenylaniline;1-bromo-4-iodobenzene
CID 160589758
N,N-diphenyl-4-quinolin-8-ylaniline
CID 122210729
benzene-1,4-diamine;4-N,4-N-diphenylbenzene-1,4-diamine
CID 67959062
2-(4-bromophenyl)-1,10-phenanthroline
CID 160537986
4-[9-(4-aminophenyl)-2,7-dibromofluoren-9-yl]aniline;aniline;2,7-dibromofluoren-9-one;4-[2,7-dibromo-9-[4-(N-phenylanilino)phenyl]fluoren-9-yl]-N,N-diphenylaniline;iodobenzene
CID 159922622
4-[4-(N-[4-[4-(N-[4-(4-aminophenyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
CID 22944349
4-N-phenyl-4-N-[4-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,4-diamine
CID 18421146
1,10-phenanthroline;samarium
CID 174616745
iridium(3+);1,10-phenanthroline
CID 175702049
osmium;tris(1,10-phenanthroline)
CID 14251798
europium;1,10-phenanthroline
CID 20606755
bis(1,10-phenanthroline);dihydrobromide
CID 70430219

Frequently Asked Questions

What is the IUPAC name of 4-bromoaniline;4-bromo-N,N-diphenylaniline;iodobenzene;1,10-phenanthroline?
The IUPAC name of 4-bromoaniline;4-bromo-N,N-diphenylaniline;iodobenzene;1,10-phenanthroline (CID 158298198) is 4-bromoaniline;4-bromo-N,N-diphenylaniline;iodobenzene;1,10-phenanthroline.
What is the SMILES notation for 4-bromoaniline;4-bromo-N,N-diphenylaniline;iodobenzene;1,10-phenanthroline?
The canonical SMILES for 4-bromoaniline;4-bromo-N,N-diphenylaniline;iodobenzene;1,10-phenanthroline is Brc1ccc(N(c2ccccc2)c2ccccc2)cc1.Ic1ccccc1.Nc1ccc(Br)cc1.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of 4-bromoaniline;4-bromo-N,N-diphenylaniline;iodobenzene;1,10-phenanthroline?
The InChIKey is GMECWIQKUNHNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN.C12H8N2.C6H6BrN.C6H5I/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;7-5-1-3-6(8)4-2-5;7-6-4-2-1-3-5-6/h1-14H;1-8H;1-4H,8H2;1-5H.
What are the key properties of 4-bromoaniline;4-bromo-N,N-diphenylaniline;iodobenzene;1,10-phenanthroline?
4-bromoaniline;4-bromo-N,N-diphenylaniline;iodobenzene;1,10-phenanthroline has a molecular weight of 880.47 g/mol, XLogP of 13.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromoaniline;4-bromo-N,N-diphenylaniline;iodobenzene;1,10-phenanthroline is sourced from PubChem (CID 158298198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).