5-bromo-3-N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-1-N,3-N-dinaphthalen-1-yl-1-N-phenylbenzene-1,3-diamine

C48H37BrN2O — CID 122552094

IUPAC5-bromo-3-N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-1-N,3-N-dinaphthalen-1-yl-1-N-phenylbenzene-1,3-diamine
SMILESC=Cc1ccc(COCc2ccc(N(c3cc(Br)cc(N(c4ccccc4)c4cccc5ccccc45)c3)c3cccc4ccccc34)cc2)cc1
InChIInChI=1S/C48H37BrN2O/c1-2-35-22-24-36(25-23-35)33-52-34-37-26-28-42(29-27-37)51(48-21-11-15-39-13-7-9-19-46(39)48)44-31-40(49)30-43(32-44)50(41-16-4-3-5-17-41)47-20-10-14-38-12-6-8-18-45(38)47/h2-32H,1,33-34H2
InChIKeyCAQZHSBZVCBUMZ-UHFFFAOYSA-N
MW737.74 g/mol
LogP14.05
Rot. Bonds11

About 5-bromo-3-N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-1-N,3-N-dinaphthalen-1-yl-1-N-phenylbenzene-1,3-diamine

5-bromo-3-N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-1-N,3-N-dinaphthalen-1-yl-1-N-phenylbenzene-1,3-diamine (PubChem CID 122552094) has the molecular formula C48H37BrN2O and a molecular weight of 737.74 g/mol. Its IUPAC name is 5-bromo-3-N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-1-N,3-N-dinaphthalen-1-yl-1-N-phenylbenzene-1,3-diamine.

Molecular Properties

Compound Name5-bromo-3-N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-1-N,3-N-dinaphthalen-1-yl-1-N-phenylbenzene-1,3-diamine
PubChem CID122552094
Molecular FormulaC48H37BrN2O
Molecular Weight737.74 g/mol
Exact Mass736.21
IUPAC Name5-bromo-3-N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-1-N,3-N-dinaphthalen-1-yl-1-N-phenylbenzene-1,3-diamine
SMILESC=Cc1ccc(COCc2ccc(N(c3cc(Br)cc(N(c4ccccc4)c4cccc5ccccc45)c3)c3cccc4ccccc34)cc2)cc1
InChIInChI=1S/C48H37BrN2O/c1-2-35-22-24-36(25-23-35)33-52-34-37-26-28-42(29-27-37)51(48-21-11-15-39-13-7-9-19-46(39)48)44-31-40(49)30-43(32-44)50(41-16-4-3-5-17-41)47-20-10-14-38-12-6-8-18-45(38)47/h2-32H,1,33-34H2
InChIKeyCAQZHSBZVCBUMZ-UHFFFAOYSA-N
XLogP14.05
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.74
LogP ≤ 514.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[4-[(4-ethenylphenyl)methoxy]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 59306565
N-(4-ethenylphenyl)-N-naphthalen-1-ylhexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaen-4-amine
CID 144754323
N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-N-[4-[2-[4-[4-[(4-ethenylphenyl)methoxymethyl]-N-pyren-2-ylanilino]phenyl]ethyl]phenyl]pyren-2-amine
CID 89417382
1-N,4-N-dinaphthalen-1-yl-4-N-[4-[N-naphthalen-1-yl-4-(N-naphthalen-1-ylanilino)anilino]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 87744556
4-N-naphthalen-1-yl-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 22218375
1-N-[4-[4-(N-naphthalen-1-ylanilino)-N-[4-(N-naphthalen-1-ylanilino)phenyl]anilino]phenyl]-1-N,4-N,4-N-tris[4-(N-naphthalen-1-ylanilino)phenyl]benzene-1,4-diamine
CID 122607218
N,N-diphenylnaphthalen-1-amine
CID 11392281
N-[4-[9,9-bis[(4-ethenylphenyl)methyl]fluoren-2-yl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 166977720
4-[2-[(4-ethenylphenyl)methoxy]ethyl]-N-[4-[[4-[4-[2-[(4-ethenylphenyl)methoxy]ethyl]-N-(4-phenylphenyl)anilino]phenyl]methoxymethyl]phenyl]-N-(4-phenylphenyl)aniline
CID 89417377
N-[4-(4-bromophenyl)phenyl]-N-phenylnaphthalen-1-amine;N-[4-(4-bromophenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 160874814
3-N-naphthalen-1-yl-5-[4-(N-naphthalen-1-ylanilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 69120813
N-naphthalen-1-yl-6-[(E)-2-[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]ethenyl]-N-phenylnaphthalen-2-amine
CID 58870889

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-1-N,3-N-dinaphthalen-1-yl-1-N-phenylbenzene-1,3-diamine?
The IUPAC name of 5-bromo-3-N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-1-N,3-N-dinaphthalen-1-yl-1-N-phenylbenzene-1,3-diamine (CID 122552094) is 5-bromo-3-N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-1-N,3-N-dinaphthalen-1-yl-1-N-phenylbenzene-1,3-diamine.
What is the SMILES notation for 5-bromo-3-N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-1-N,3-N-dinaphthalen-1-yl-1-N-phenylbenzene-1,3-diamine?
The canonical SMILES for 5-bromo-3-N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-1-N,3-N-dinaphthalen-1-yl-1-N-phenylbenzene-1,3-diamine is C=Cc1ccc(COCc2ccc(N(c3cc(Br)cc(N(c4ccccc4)c4cccc5ccccc45)c3)c3cccc4ccccc34)cc2)cc1.
What is the InChIKey of 5-bromo-3-N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-1-N,3-N-dinaphthalen-1-yl-1-N-phenylbenzene-1,3-diamine?
The InChIKey is CAQZHSBZVCBUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37BrN2O/c1-2-35-22-24-36(25-23-35)33-52-34-37-26-28-42(29-27-37)51(48-21-11-15-39-13-7-9-19-46(39)48)44-31-40(49)30-43(32-44)50(41-16-4-3-5-17-41)47-20-10-14-38-12-6-8-18-45(38)47/h2-32H,1,33-34H2.
What are the key properties of 5-bromo-3-N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-1-N,3-N-dinaphthalen-1-yl-1-N-phenylbenzene-1,3-diamine?
5-bromo-3-N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-1-N,3-N-dinaphthalen-1-yl-1-N-phenylbenzene-1,3-diamine has a molecular weight of 737.74 g/mol, XLogP of 14.05, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]-1-N,3-N-dinaphthalen-1-yl-1-N-phenylbenzene-1,3-diamine is sourced from PubChem (CID 122552094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).