N-[2,2-bis(4-bromophenyl)ethenyl]-4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-phenylaniline

C44H35Br2N — CID 23517941

IUPACN-[2,2-bis(4-bromophenyl)ethenyl]-4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-phenylaniline
SMILESCc1ccc(C(=C/C=C/c2ccc(N(C=C(c3ccc(Br)cc3)c3ccc(Br)cc3)c3ccccc3)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C44H35Br2N/c1-32-11-17-35(18-12-32)43(36-19-13-33(2)14-20-36)10-6-7-34-15-29-42(30-16-34)47(41-8-4-3-5-9-41)31-44(37-21-25-39(45)26-22-37)38-23-27-40(46)28-24-38/h3-31H,1-2H3/b7-6+
InChIKeyUBZCALDBFPPBST-VOTSOKGWSA-N
MW737.58 g/mol
LogP13.20
Rot. Bonds9

About N-[2,2-bis(4-bromophenyl)ethenyl]-4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-phenylaniline

N-[2,2-bis(4-bromophenyl)ethenyl]-4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-phenylaniline (PubChem CID 23517941) has the molecular formula C44H35Br2N and a molecular weight of 737.58 g/mol. Its IUPAC name is N-[2,2-bis(4-bromophenyl)ethenyl]-4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-phenylaniline.

Molecular Properties

Compound NameN-[2,2-bis(4-bromophenyl)ethenyl]-4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-phenylaniline
PubChem CID23517941
Molecular FormulaC44H35Br2N
Molecular Weight737.58 g/mol
Exact Mass735.11
IUPAC NameN-[2,2-bis(4-bromophenyl)ethenyl]-4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-phenylaniline
SMILESCc1ccc(C(=C/C=C/c2ccc(N(C=C(c3ccc(Br)cc3)c3ccc(Br)cc3)c3ccccc3)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C44H35Br2N/c1-32-11-17-35(18-12-32)43(36-19-13-33(2)14-20-36)10-6-7-34-15-29-42(30-16-34)47(41-8-4-3-5-9-41)31-44(37-21-25-39(45)26-22-37)38-23-27-40(46)28-24-38/h3-31H,1-2H3/b7-6+
InChIKeyUBZCALDBFPPBST-VOTSOKGWSA-N
XLogP13.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.58
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[2,2-bis(4-fluorophenyl)ethenyl]-N-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-4-methylaniline
CID 23517958
N-[2,2-bis(4-methylphenyl)ethenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxyphenyl)aniline
CID 23517965
4-(4,4-diphenylbuta-1,3-dienyl)-N-[4-[2-[4-[2-[4-[4-(4,4-diphenylbuta-1,3-dienyl)-N-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-(2,2-diphenylethenyl)aniline
CID 76826404
4-[4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-[2,2-bis(4-methylphenyl)ethenyl]-N-(4-methoxyphenyl)aniline
CID 59086916
N-[4-[2-[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]ethenyl]phenyl]-4-[2-(4-methylphenyl)ethenyl]-N-phenylaniline
CID 155077496
1,4-bis[(1E,3E)-1-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]benzene
CID 11730962
N-[2,2-bis(4-chlorophenyl)ethenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxyphenyl)aniline
CID 23517949
N-(2,2-diphenylethenyl)-N-phenyl-4-(4-phenyl-4-pyridin-2-ylbuta-1,3-dienyl)aniline
CID 59086901
4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N-phenylaniline
CID 23371223
4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N-[4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]phenyl]-N-phenylaniline
CID 87948616
4-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-N,N-diphenylaniline
CID 23069421
4-[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]-N-[4-[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]phenyl]-N-phenylaniline
CID 91386727

Frequently Asked Questions

What is the IUPAC name of N-[2,2-bis(4-bromophenyl)ethenyl]-4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-phenylaniline?
The IUPAC name of N-[2,2-bis(4-bromophenyl)ethenyl]-4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-phenylaniline (CID 23517941) is N-[2,2-bis(4-bromophenyl)ethenyl]-4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-phenylaniline.
What is the SMILES notation for N-[2,2-bis(4-bromophenyl)ethenyl]-4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-phenylaniline?
The canonical SMILES for N-[2,2-bis(4-bromophenyl)ethenyl]-4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-phenylaniline is Cc1ccc(C(=C/C=C/c2ccc(N(C=C(c3ccc(Br)cc3)c3ccc(Br)cc3)c3ccccc3)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[2,2-bis(4-bromophenyl)ethenyl]-4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-phenylaniline?
The InChIKey is UBZCALDBFPPBST-VOTSOKGWSA-N. The full InChI is InChI=1S/C44H35Br2N/c1-32-11-17-35(18-12-32)43(36-19-13-33(2)14-20-36)10-6-7-34-15-29-42(30-16-34)47(41-8-4-3-5-9-41)31-44(37-21-25-39(45)26-22-37)38-23-27-40(46)28-24-38/h3-31H,1-2H3/b7-6+.
What are the key properties of N-[2,2-bis(4-bromophenyl)ethenyl]-4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-phenylaniline?
N-[2,2-bis(4-bromophenyl)ethenyl]-4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-phenylaniline has a molecular weight of 737.58 g/mol, XLogP of 13.20, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-bis(4-bromophenyl)ethenyl]-4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-phenylaniline is sourced from PubChem (CID 23517941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).