aniline;4-bromo-N-(4-bromophenyl)-N-phenylaniline;1-bromo-4-iodobenzene

C30H24Br3IN2 — CID 160589758

IUPACaniline;4-bromo-N-(4-bromophenyl)-N-phenylaniline;1-bromo-4-iodobenzene
SMILESBrc1ccc(I)cc1.Brc1ccc(N(c2ccccc2)c2ccc(Br)cc2)cc1.Nc1ccccc1
InChIInChI=1S/C18H13Br2N.C6H4BrI.C6H7N/c19-14-6-10-17(11-7-14)21(16-4-2-1-3-5-16)18-12-8-15(20)9-13-18;7-5-1-3-6(8)4-2-5;7-6-4-2-1-3-5-6/h1-13H;1-4H;1-5H,7H2
InChIKeyRCVWJKHKUXFWMZ-UHFFFAOYSA-N
MW779.15 g/mol
LogP11.00
Rot. Bonds3

About aniline;4-bromo-N-(4-bromophenyl)-N-phenylaniline;1-bromo-4-iodobenzene

aniline;4-bromo-N-(4-bromophenyl)-N-phenylaniline;1-bromo-4-iodobenzene (PubChem CID 160589758) has the molecular formula C30H24Br3IN2 and a molecular weight of 779.15 g/mol. Its IUPAC name is aniline;4-bromo-N-(4-bromophenyl)-N-phenylaniline;1-bromo-4-iodobenzene.

Molecular Properties

Compound Nameaniline;4-bromo-N-(4-bromophenyl)-N-phenylaniline;1-bromo-4-iodobenzene
PubChem CID160589758
Molecular FormulaC30H24Br3IN2
Molecular Weight779.15 g/mol
Exact Mass775.85
IUPAC Nameaniline;4-bromo-N-(4-bromophenyl)-N-phenylaniline;1-bromo-4-iodobenzene
SMILESBrc1ccc(I)cc1.Brc1ccc(N(c2ccccc2)c2ccc(Br)cc2)cc1.Nc1ccccc1
InChIInChI=1S/C18H13Br2N.C6H4BrI.C6H7N/c19-14-6-10-17(11-7-14)21(16-4-2-1-3-5-16)18-12-8-15(20)9-13-18;7-5-1-3-6(8)4-2-5;7-6-4-2-1-3-5-6/h1-13H;1-4H;1-5H,7H2
InChIKeyRCVWJKHKUXFWMZ-UHFFFAOYSA-N
XLogP11.00
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.15
LogP ≤ 511.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromoaniline;4-bromo-N,N-diphenylaniline;iodobenzene;1,10-phenanthroline
CID 158298198
benzene-1,4-diamine;4-N,4-N-diphenylbenzene-1,4-diamine
CID 67959062
4-(4-iodophenyl)-N-[4-(4-iodophenyl)phenyl]-N-phenylaniline
CID 139751422
4-(4-bromophenyl)-N,N-diphenylaniline;ethane
CID 143813884
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
N-[4-(4-iodophenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 131842725
4-N-phenyl-4-N-[4-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,4-diamine
CID 18421146
N-(4-bromophenyl)-4-diphenylphosphanyl-N-phenylaniline
CID 122219455
N-[4-(4-iodophenyl)phenyl]-4-methyl-N-phenylaniline
CID 174505698
2-bromo-4-(N-(4-bromophenyl)anilino)benzenediazonium
CID 101392820
4-(4-aminophenyl)aniline;N,N-diphenylaniline
CID 67789837

Frequently Asked Questions

What is the IUPAC name of aniline;4-bromo-N-(4-bromophenyl)-N-phenylaniline;1-bromo-4-iodobenzene?
The IUPAC name of aniline;4-bromo-N-(4-bromophenyl)-N-phenylaniline;1-bromo-4-iodobenzene (CID 160589758) is aniline;4-bromo-N-(4-bromophenyl)-N-phenylaniline;1-bromo-4-iodobenzene.
What is the SMILES notation for aniline;4-bromo-N-(4-bromophenyl)-N-phenylaniline;1-bromo-4-iodobenzene?
The canonical SMILES for aniline;4-bromo-N-(4-bromophenyl)-N-phenylaniline;1-bromo-4-iodobenzene is Brc1ccc(I)cc1.Brc1ccc(N(c2ccccc2)c2ccc(Br)cc2)cc1.Nc1ccccc1.
What is the InChIKey of aniline;4-bromo-N-(4-bromophenyl)-N-phenylaniline;1-bromo-4-iodobenzene?
The InChIKey is RCVWJKHKUXFWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Br2N.C6H4BrI.C6H7N/c19-14-6-10-17(11-7-14)21(16-4-2-1-3-5-16)18-12-8-15(20)9-13-18;7-5-1-3-6(8)4-2-5;7-6-4-2-1-3-5-6/h1-13H;1-4H;1-5H,7H2.
What are the key properties of aniline;4-bromo-N-(4-bromophenyl)-N-phenylaniline;1-bromo-4-iodobenzene?
aniline;4-bromo-N-(4-bromophenyl)-N-phenylaniline;1-bromo-4-iodobenzene has a molecular weight of 779.15 g/mol, XLogP of 11.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;4-bromo-N-(4-bromophenyl)-N-phenylaniline;1-bromo-4-iodobenzene is sourced from PubChem (CID 160589758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).