3-bromoprop-1-ene;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline;N-phenyl-4-[4-(N-phenylanilino)phenyl]-N-prop-2-enylaniline

C66H57BrN4 — CID 159564897

IUPAC3-bromoprop-1-ene;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline;N-phenyl-4-[4-(N-phenylanilino)phenyl]-N-prop-2-enylaniline
SMILESC=CCBr.C=CCN(c1ccccc1)c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.c1ccc(Nc2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C33H28N2.C30H24N2.C3H5Br/c1-2-26-34(29-12-6-3-7-13-29)30-22-18-27(19-23-30)28-20-24-33(25-21-28)35(31-14-8-4-9-15-31)32-16-10-5-11-17-32;1-4-10-26(11-5-1)31-27-20-16-24(17-21-27)25-18-22-30(23-19-25)32(28-12-6-2-7-13-28)29-14-8-3-9-15-29;1-2-3-4/h2-25H,1,26H2;1-23,31H;2H,1,3H2
InChIKeyMHBOHBBUKLKIKF-UHFFFAOYSA-N
MW986.11 g/mol
LogP19.28
Rot. Bonds15

About 3-bromoprop-1-ene;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline;N-phenyl-4-[4-(N-phenylanilino)phenyl]-N-prop-2-enylaniline

3-bromoprop-1-ene;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline;N-phenyl-4-[4-(N-phenylanilino)phenyl]-N-prop-2-enylaniline (PubChem CID 159564897) has the molecular formula C66H57BrN4 and a molecular weight of 986.11 g/mol. Its IUPAC name is 3-bromoprop-1-ene;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline;N-phenyl-4-[4-(N-phenylanilino)phenyl]-N-prop-2-enylaniline.

Molecular Properties

Compound Name3-bromoprop-1-ene;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline;N-phenyl-4-[4-(N-phenylanilino)phenyl]-N-prop-2-enylaniline
PubChem CID159564897
Molecular FormulaC66H57BrN4
Molecular Weight986.11 g/mol
Exact Mass984.38
IUPAC Name3-bromoprop-1-ene;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline;N-phenyl-4-[4-(N-phenylanilino)phenyl]-N-prop-2-enylaniline
SMILESC=CCBr.C=CCN(c1ccccc1)c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.c1ccc(Nc2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C33H28N2.C30H24N2.C3H5Br/c1-2-26-34(29-12-6-3-7-13-29)30-22-18-27(19-23-30)28-20-24-33(25-21-28)35(31-14-8-4-9-15-31)32-16-10-5-11-17-32;1-4-10-26(11-5-1)31-27-20-16-24(17-21-27)25-18-22-30(23-19-25)32(28-12-6-2-7-13-28)29-14-8-3-9-15-29;1-2-3-4/h2-25H,1,26H2;1-23,31H;2H,1,3H2
InChIKeyMHBOHBBUKLKIKF-UHFFFAOYSA-N
XLogP19.28
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.11
LogP ≤ 519.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-[4-(4-anilinophenyl)phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 127255463
ethane;1-N,4-N,4-N-triphenylbenzene-1,4-diamine
CID 91177685
4-N,4-N-diphenyl-1-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine;ethane
CID 145125987
4-bromo-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline
CID 159554191
lithium;hydride;N-phenyl-N-prop-2-enylaniline
CID 174146477
N-[4-(4-anilinophenyl)phenyl]-N-phenylnaphthalen-2-amine
CID 22389712
4-methyl-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline
CID 159104775
N-[4-(4-anilinophenyl)phenyl]-3-methyl-N-phenylaniline
CID 11235664
4-(4-anilinophenyl)-3-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 69462597
N,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline;ethane
CID 143515973
N-phenyl-4-[4-(N-[4-(3-phenylquinoxalin-2-yl)phenyl]anilino)phenyl]aniline
CID 70898532
4-N,4-N-diphenyl-1-N-[4-[[4-[4-[[4-(N-phenylanilino)phenyl]methyl]anilino]phenyl]methyl]phenyl]benzene-1,4-diamine
CID 162039964

Frequently Asked Questions

What is the IUPAC name of 3-bromoprop-1-ene;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline;N-phenyl-4-[4-(N-phenylanilino)phenyl]-N-prop-2-enylaniline?
The IUPAC name of 3-bromoprop-1-ene;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline;N-phenyl-4-[4-(N-phenylanilino)phenyl]-N-prop-2-enylaniline (CID 159564897) is 3-bromoprop-1-ene;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline;N-phenyl-4-[4-(N-phenylanilino)phenyl]-N-prop-2-enylaniline.
What is the SMILES notation for 3-bromoprop-1-ene;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline;N-phenyl-4-[4-(N-phenylanilino)phenyl]-N-prop-2-enylaniline?
The canonical SMILES for 3-bromoprop-1-ene;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline;N-phenyl-4-[4-(N-phenylanilino)phenyl]-N-prop-2-enylaniline is C=CCBr.C=CCN(c1ccccc1)c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.c1ccc(Nc2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 3-bromoprop-1-ene;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline;N-phenyl-4-[4-(N-phenylanilino)phenyl]-N-prop-2-enylaniline?
The InChIKey is MHBOHBBUKLKIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2.C30H24N2.C3H5Br/c1-2-26-34(29-12-6-3-7-13-29)30-22-18-27(19-23-30)28-20-24-33(25-21-28)35(31-14-8-4-9-15-31)32-16-10-5-11-17-32;1-4-10-26(11-5-1)31-27-20-16-24(17-21-27)25-18-22-30(23-19-25)32(28-12-6-2-7-13-28)29-14-8-3-9-15-29;1-2-3-4/h2-25H,1,26H2;1-23,31H;2H,1,3H2.
What are the key properties of 3-bromoprop-1-ene;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline;N-phenyl-4-[4-(N-phenylanilino)phenyl]-N-prop-2-enylaniline?
3-bromoprop-1-ene;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline;N-phenyl-4-[4-(N-phenylanilino)phenyl]-N-prop-2-enylaniline has a molecular weight of 986.11 g/mol, XLogP of 19.28, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoprop-1-ene;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline;N-phenyl-4-[4-(N-phenylanilino)phenyl]-N-prop-2-enylaniline is sourced from PubChem (CID 159564897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).