4-[[6-[4-(4-bromo-N-(4-bromophenyl)anilino)phenoxy]-1,2,4,5-tetrazin-3-yl]oxy]-N,N-bis(4-bromophenyl)aniline

C38H24Br4N6O2 — CID 57379167

IUPAC4-[[6-[4-(4-bromo-N-(4-bromophenyl)anilino)phenoxy]-1,2,4,5-tetrazin-3-yl]oxy]-N,N-bis(4-bromophenyl)aniline
SMILESBrc1ccc(N(c2ccc(Br)cc2)c2ccc(Oc3nnc(Oc4ccc(N(c5ccc(Br)cc5)c5ccc(Br)cc5)cc4)nn3)cc2)cc1
InChIInChI=1S/C38H24Br4N6O2/c39-25-1-9-29(10-2-25)47(30-11-3-26(40)4-12-30)33-17-21-35(22-18-33)49-37-43-45-38(46-44-37)50-36-23-19-34(20-24-36)48(31-13-5-27(41)6-14-31)32-15-7-28(42)8-16-32/h1-24H
InChIKeyKGHAFIDOQGHDKF-UHFFFAOYSA-N
MW916.27 g/mol
LogP12.84
Rot. Bonds10

About 4-[[6-[4-(4-bromo-N-(4-bromophenyl)anilino)phenoxy]-1,2,4,5-tetrazin-3-yl]oxy]-N,N-bis(4-bromophenyl)aniline

4-[[6-[4-(4-bromo-N-(4-bromophenyl)anilino)phenoxy]-1,2,4,5-tetrazin-3-yl]oxy]-N,N-bis(4-bromophenyl)aniline (PubChem CID 57379167) has the molecular formula C38H24Br4N6O2 and a molecular weight of 916.27 g/mol. Its IUPAC name is 4-[[6-[4-(4-bromo-N-(4-bromophenyl)anilino)phenoxy]-1,2,4,5-tetrazin-3-yl]oxy]-N,N-bis(4-bromophenyl)aniline.

Molecular Properties

Compound Name4-[[6-[4-(4-bromo-N-(4-bromophenyl)anilino)phenoxy]-1,2,4,5-tetrazin-3-yl]oxy]-N,N-bis(4-bromophenyl)aniline
PubChem CID57379167
Molecular FormulaC38H24Br4N6O2
Molecular Weight916.27 g/mol
Exact Mass911.87
IUPAC Name4-[[6-[4-(4-bromo-N-(4-bromophenyl)anilino)phenoxy]-1,2,4,5-tetrazin-3-yl]oxy]-N,N-bis(4-bromophenyl)aniline
SMILESBrc1ccc(N(c2ccc(Br)cc2)c2ccc(Oc3nnc(Oc4ccc(N(c5ccc(Br)cc5)c5ccc(Br)cc5)cc4)nn3)cc2)cc1
InChIInChI=1S/C38H24Br4N6O2/c39-25-1-9-29(10-2-25)47(30-11-3-26(40)4-12-30)33-17-21-35(22-18-33)49-37-43-45-38(46-44-37)50-36-23-19-34(20-24-36)48(31-13-5-27(41)6-14-31)32-15-7-28(42)8-16-32/h1-24H
InChIKeyKGHAFIDOQGHDKF-UHFFFAOYSA-N
XLogP12.84
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.27
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[6-[4-(4-bromo-N-(4-bromophenyl)anilino)phenoxy]-1,2,4,5-tetrazin-3-yl]oxy]-N,N-bis(4-bromophenyl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-(4-bromo-N-(4-bromophenyl)anilino)phenoxy]-1,2,4,5-tetrazin-3-yl]oxy]-N,N-bis(4-bromophenyl)aniline?
The IUPAC name of 4-[[6-[4-(4-bromo-N-(4-bromophenyl)anilino)phenoxy]-1,2,4,5-tetrazin-3-yl]oxy]-N,N-bis(4-bromophenyl)aniline (CID 57379167) is 4-[[6-[4-(4-bromo-N-(4-bromophenyl)anilino)phenoxy]-1,2,4,5-tetrazin-3-yl]oxy]-N,N-bis(4-bromophenyl)aniline.
What is the SMILES notation for 4-[[6-[4-(4-bromo-N-(4-bromophenyl)anilino)phenoxy]-1,2,4,5-tetrazin-3-yl]oxy]-N,N-bis(4-bromophenyl)aniline?
The canonical SMILES for 4-[[6-[4-(4-bromo-N-(4-bromophenyl)anilino)phenoxy]-1,2,4,5-tetrazin-3-yl]oxy]-N,N-bis(4-bromophenyl)aniline is Brc1ccc(N(c2ccc(Br)cc2)c2ccc(Oc3nnc(Oc4ccc(N(c5ccc(Br)cc5)c5ccc(Br)cc5)cc4)nn3)cc2)cc1.
What is the InChIKey of 4-[[6-[4-(4-bromo-N-(4-bromophenyl)anilino)phenoxy]-1,2,4,5-tetrazin-3-yl]oxy]-N,N-bis(4-bromophenyl)aniline?
The InChIKey is KGHAFIDOQGHDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24Br4N6O2/c39-25-1-9-29(10-2-25)47(30-11-3-26(40)4-12-30)33-17-21-35(22-18-33)49-37-43-45-38(46-44-37)50-36-23-19-34(20-24-36)48(31-13-5-27(41)6-14-31)32-15-7-28(42)8-16-32/h1-24H.
What are the key properties of 4-[[6-[4-(4-bromo-N-(4-bromophenyl)anilino)phenoxy]-1,2,4,5-tetrazin-3-yl]oxy]-N,N-bis(4-bromophenyl)aniline?
4-[[6-[4-(4-bromo-N-(4-bromophenyl)anilino)phenoxy]-1,2,4,5-tetrazin-3-yl]oxy]-N,N-bis(4-bromophenyl)aniline has a molecular weight of 916.27 g/mol, XLogP of 12.84, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-(4-bromo-N-(4-bromophenyl)anilino)phenoxy]-1,2,4,5-tetrazin-3-yl]oxy]-N,N-bis(4-bromophenyl)aniline is sourced from PubChem (CID 57379167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).