4-N-(4-bromophenyl)-2-N,4-N-bis(4-butan-2-ylphenyl)-2-N-(4-iodophenyl)-6-phenyl-1,3,5-triazine-2,4-diamine

C41H39BrIN5 — CID 23557769

IUPAC4-N-(4-bromophenyl)-2-N,4-N-bis(4-butan-2-ylphenyl)-2-N-(4-iodophenyl)-6-phenyl-1,3,5-triazine-2,4-diamine
SMILESCCC(C)c1ccc(N(c2ccc(Br)cc2)c2nc(-c3ccccc3)nc(N(c3ccc(I)cc3)c3ccc(C(C)CC)cc3)n2)cc1
InChIInChI=1S/C41H39BrIN5/c1-5-28(3)30-12-20-35(21-13-30)47(37-24-16-33(42)17-25-37)40-44-39(32-10-8-7-9-11-32)45-41(46-40)48(38-26-18-34(43)19-27-38)36-22-14-31(15-23-36)29(4)6-2/h7-29H,5-6H2,1-4H3
InChIKeyCFZAPYMEHQTLKV-UHFFFAOYSA-N
MW808.61 g/mol
LogP12.87
Rot. Bonds11

About 4-N-(4-bromophenyl)-2-N,4-N-bis(4-butan-2-ylphenyl)-2-N-(4-iodophenyl)-6-phenyl-1,3,5-triazine-2,4-diamine

4-N-(4-bromophenyl)-2-N,4-N-bis(4-butan-2-ylphenyl)-2-N-(4-iodophenyl)-6-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 23557769) has the molecular formula C41H39BrIN5 and a molecular weight of 808.61 g/mol. Its IUPAC name is 4-N-(4-bromophenyl)-2-N,4-N-bis(4-butan-2-ylphenyl)-2-N-(4-iodophenyl)-6-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-bromophenyl)-2-N,4-N-bis(4-butan-2-ylphenyl)-2-N-(4-iodophenyl)-6-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID23557769
Molecular FormulaC41H39BrIN5
Molecular Weight808.61 g/mol
Exact Mass807.14
IUPAC Name4-N-(4-bromophenyl)-2-N,4-N-bis(4-butan-2-ylphenyl)-2-N-(4-iodophenyl)-6-phenyl-1,3,5-triazine-2,4-diamine
SMILESCCC(C)c1ccc(N(c2ccc(Br)cc2)c2nc(-c3ccccc3)nc(N(c3ccc(I)cc3)c3ccc(C(C)CC)cc3)n2)cc1
InChIInChI=1S/C41H39BrIN5/c1-5-28(3)30-12-20-35(21-13-30)47(37-24-16-33(42)17-25-37)40-44-39(32-10-8-7-9-11-32)45-41(46-40)48(38-26-18-34(43)19-27-38)36-22-14-31(15-23-36)29(4)6-2/h7-29H,5-6H2,1-4H3
InChIKeyCFZAPYMEHQTLKV-UHFFFAOYSA-N
XLogP12.87
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.61
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N,4-N-bis(4-tert-butylphenyl)-2-N,4-N-bis(4-fluorophenyl)-6-phenyl-1,3,5-triazine-2,4-diamine
CID 142075069
benzylbenzene;2-[4-[2-(4-bromophenyl)-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]-N,N-diphenylaniline
CID 160450730
4-[(E)-2-[4-[4,6-bis[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]ethenyl]-N,N-diphenylaniline
CID 102416901
Benzenamine, 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N-diphenyl-
CID 10205835
4-{4,6-Bis[4-(diphenylamino)phenyl]-1,3,5-triazin-2-yl}-N,N-diphenylaniline
CID 16141207
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenylaniline
CID 23527761
4-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-N,N-diphenylaniline
CID 23527762
4-(4,6-dicyclohexyl-1,3,5-triazin-2-yl)-N,N-diphenylaniline
CID 23527765
4-[(4,6-diphenyl-1,3,5-triazin-2-yl)methyl]-N,N-diphenylaniline
CID 23527768
N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 23527919
3-butan-2-yl-N-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N-phenylaniline
CID 23527924
N-(4-butan-2-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-phenylaniline
CID 23527925

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromophenyl)-2-N,4-N-bis(4-butan-2-ylphenyl)-2-N-(4-iodophenyl)-6-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(4-bromophenyl)-2-N,4-N-bis(4-butan-2-ylphenyl)-2-N-(4-iodophenyl)-6-phenyl-1,3,5-triazine-2,4-diamine (CID 23557769) is 4-N-(4-bromophenyl)-2-N,4-N-bis(4-butan-2-ylphenyl)-2-N-(4-iodophenyl)-6-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(4-bromophenyl)-2-N,4-N-bis(4-butan-2-ylphenyl)-2-N-(4-iodophenyl)-6-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(4-bromophenyl)-2-N,4-N-bis(4-butan-2-ylphenyl)-2-N-(4-iodophenyl)-6-phenyl-1,3,5-triazine-2,4-diamine is CCC(C)c1ccc(N(c2ccc(Br)cc2)c2nc(-c3ccccc3)nc(N(c3ccc(I)cc3)c3ccc(C(C)CC)cc3)n2)cc1.
What is the InChIKey of 4-N-(4-bromophenyl)-2-N,4-N-bis(4-butan-2-ylphenyl)-2-N-(4-iodophenyl)-6-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is CFZAPYMEHQTLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39BrIN5/c1-5-28(3)30-12-20-35(21-13-30)47(37-24-16-33(42)17-25-37)40-44-39(32-10-8-7-9-11-32)45-41(46-40)48(38-26-18-34(43)19-27-38)36-22-14-31(15-23-36)29(4)6-2/h7-29H,5-6H2,1-4H3.
What are the key properties of 4-N-(4-bromophenyl)-2-N,4-N-bis(4-butan-2-ylphenyl)-2-N-(4-iodophenyl)-6-phenyl-1,3,5-triazine-2,4-diamine?
4-N-(4-bromophenyl)-2-N,4-N-bis(4-butan-2-ylphenyl)-2-N-(4-iodophenyl)-6-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 808.61 g/mol, XLogP of 12.87, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromophenyl)-2-N,4-N-bis(4-butan-2-ylphenyl)-2-N-(4-iodophenyl)-6-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 23557769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).