N-[4-[5-[4-[4,5-bis(ethenyl)-1-[(3E)-penta-1,3-dien-3-yl]imidazol-2-yl]phenyl]pyrazin-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline

C42H37N5 — CID 144646614

IUPACN-[4-[5-[4-[4,5-bis(ethenyl)-1-[(3E)-penta-1,3-dien-3-yl]imidazol-2-yl]phenyl]pyrazin-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
SMILESC=C/C(=C\C)n1c(-c2ccc(-c3cnc(-c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)cn3)cc2)nc(C=C)c1C=C
InChIInChI=1S/C42H37N5/c1-7-34(8-2)47-41(10-4)38(9-3)45-42(47)33-17-15-31(16-18-33)39-27-44-40(28-43-39)32-19-25-37(26-20-32)46(35-21-11-29(5)12-22-35)36-23-13-30(6)14-24-36/h7-28H,1,3-4H2,2,5-6H3/b34-8+
InChIKeyVSVBDVURVFRAKA-IOIBFPCHSA-N
MW611.79 g/mol
LogP11.09
Rot. Bonds10

About N-[4-[5-[4-[4,5-bis(ethenyl)-1-[(3E)-penta-1,3-dien-3-yl]imidazol-2-yl]phenyl]pyrazin-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline

N-[4-[5-[4-[4,5-bis(ethenyl)-1-[(3E)-penta-1,3-dien-3-yl]imidazol-2-yl]phenyl]pyrazin-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline (PubChem CID 144646614) has the molecular formula C42H37N5 and a molecular weight of 611.79 g/mol. Its IUPAC name is N-[4-[5-[4-[4,5-bis(ethenyl)-1-[(3E)-penta-1,3-dien-3-yl]imidazol-2-yl]phenyl]pyrazin-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline.

Molecular Properties

Compound NameN-[4-[5-[4-[4,5-bis(ethenyl)-1-[(3E)-penta-1,3-dien-3-yl]imidazol-2-yl]phenyl]pyrazin-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
PubChem CID144646614
Molecular FormulaC42H37N5
Molecular Weight611.79 g/mol
Exact Mass611.30
IUPAC NameN-[4-[5-[4-[4,5-bis(ethenyl)-1-[(3E)-penta-1,3-dien-3-yl]imidazol-2-yl]phenyl]pyrazin-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
SMILESC=C/C(=C\C)n1c(-c2ccc(-c3cnc(-c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)cn3)cc2)nc(C=C)c1C=C
InChIInChI=1S/C42H37N5/c1-7-34(8-2)47-41(10-4)38(9-3)45-42(47)33-17-15-31(16-18-33)39-27-44-40(28-43-39)32-19-25-37(26-20-32)46(35-21-11-29(5)12-22-35)36-23-13-30(6)14-24-36/h7-28H,1,3-4H2,2,5-6H3/b34-8+
InChIKeyVSVBDVURVFRAKA-IOIBFPCHSA-N
XLogP11.09
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.79
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[5-[4-[4,5-bis(ethenyl)-1-[(3E)-penta-1,3-dien-3-yl]imidazol-2-yl]phenyl]pyrazin-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline with MolForge

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Related Compounds

4,5-bis(ethenyl)-2-[4-(4-methylphenyl)phenyl]-1-phenylimidazole
CID 143688558
4-methyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)aniline
CID 159454269
4-[5-[4-(dimethylamino)phenyl]pyrazin-2-yl]-N,N-dimethylaniline
CID 102012408
2-N,2-N,4-N,4-N,6-N,6-N-hexakis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 23557767
ethane;methanol;4-methyl-N,N-bis(4-methylphenyl)aniline
CID 143762169
ethane;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine
CID 145303596
N-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline
CID 166937509
6-[4-[2-[4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]quinolin-6-yl]phenyl]-N,N-bis(4-methylphenyl)pyridin-3-amine
CID 76600727
4-methyl-N-[4-(2-methylidenebut-3-enyl)phenyl]-N-(4-methylphenyl)aniline
CID 59728644
N-(4-methylphenyl)-N-[(Z)-prop-1-enyl]prop-2-enamide
CID 142881144
ethane;N-(4-methylphenyl)-N-[(Z)-prop-1-enyl]prop-2-enamide
CID 142881143
[6-[[6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-(6-prop-2-enoyloxynaphthalen-2-yl)amino]naphthalen-2-yl] prop-2-enoate
CID 58520192

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[4-[4,5-bis(ethenyl)-1-[(3E)-penta-1,3-dien-3-yl]imidazol-2-yl]phenyl]pyrazin-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The IUPAC name of N-[4-[5-[4-[4,5-bis(ethenyl)-1-[(3E)-penta-1,3-dien-3-yl]imidazol-2-yl]phenyl]pyrazin-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline (CID 144646614) is N-[4-[5-[4-[4,5-bis(ethenyl)-1-[(3E)-penta-1,3-dien-3-yl]imidazol-2-yl]phenyl]pyrazin-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline.
What is the SMILES notation for N-[4-[5-[4-[4,5-bis(ethenyl)-1-[(3E)-penta-1,3-dien-3-yl]imidazol-2-yl]phenyl]pyrazin-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The canonical SMILES for N-[4-[5-[4-[4,5-bis(ethenyl)-1-[(3E)-penta-1,3-dien-3-yl]imidazol-2-yl]phenyl]pyrazin-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline is C=C/C(=C\C)n1c(-c2ccc(-c3cnc(-c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)cc4)cn3)cc2)nc(C=C)c1C=C.
What is the InChIKey of N-[4-[5-[4-[4,5-bis(ethenyl)-1-[(3E)-penta-1,3-dien-3-yl]imidazol-2-yl]phenyl]pyrazin-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The InChIKey is VSVBDVURVFRAKA-IOIBFPCHSA-N. The full InChI is InChI=1S/C42H37N5/c1-7-34(8-2)47-41(10-4)38(9-3)45-42(47)33-17-15-31(16-18-33)39-27-44-40(28-43-39)32-19-25-37(26-20-32)46(35-21-11-29(5)12-22-35)36-23-13-30(6)14-24-36/h7-28H,1,3-4H2,2,5-6H3/b34-8+.
What are the key properties of N-[4-[5-[4-[4,5-bis(ethenyl)-1-[(3E)-penta-1,3-dien-3-yl]imidazol-2-yl]phenyl]pyrazin-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
N-[4-[5-[4-[4,5-bis(ethenyl)-1-[(3E)-penta-1,3-dien-3-yl]imidazol-2-yl]phenyl]pyrazin-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline has a molecular weight of 611.79 g/mol, XLogP of 11.09, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[4-[4,5-bis(ethenyl)-1-[(3E)-penta-1,3-dien-3-yl]imidazol-2-yl]phenyl]pyrazin-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline is sourced from PubChem (CID 144646614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).