4-[2-(6-tert-butyl-4H-pyran-2-yl)ethenyl]-N,N-diphenylaniline

C29H29NO — CID 141207518

IUPAC4-[2-(6-tert-butyl-4H-pyran-2-yl)ethenyl]-N,N-diphenylaniline
SMILESCC(C)(C)C1=CCC=C(C=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)O1
InChIInChI=1S/C29H29NO/c1-29(2,3)28-16-10-15-27(31-28)22-19-23-17-20-26(21-18-23)30(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-22H,10H2,1-3H3
InChIKeyVPIQYPYWVVRPGG-UHFFFAOYSA-N
MW407.56 g/mol
LogP8.40
Rot. Bonds5

About 4-[2-(6-tert-butyl-4H-pyran-2-yl)ethenyl]-N,N-diphenylaniline

4-[2-(6-tert-butyl-4H-pyran-2-yl)ethenyl]-N,N-diphenylaniline (PubChem CID 141207518) has the molecular formula C29H29NO and a molecular weight of 407.56 g/mol. Its IUPAC name is 4-[2-(6-tert-butyl-4H-pyran-2-yl)ethenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[2-(6-tert-butyl-4H-pyran-2-yl)ethenyl]-N,N-diphenylaniline
PubChem CID141207518
Molecular FormulaC29H29NO
Molecular Weight407.56 g/mol
Exact Mass407.22
IUPAC Name4-[2-(6-tert-butyl-4H-pyran-2-yl)ethenyl]-N,N-diphenylaniline
SMILESCC(C)(C)C1=CCC=C(C=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)O1
InChIInChI=1S/C29H29NO/c1-29(2,3)28-16-10-15-27(31-28)22-19-23-17-20-26(21-18-23)30(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-22H,10H2,1-3H3
InChIKeyVPIQYPYWVVRPGG-UHFFFAOYSA-N
XLogP8.40
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 177478696
1-N,1-N,4-N-triphenyl-4-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]benzene-1,4-diamine
CID 66641192
N,N-diphenyl-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]aniline
CID 139195314
2-[2-tert-butyl-6-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 76646204
N-(4-tert-butylphenyl)-2-methyl-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]aniline
CID 91106273
4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
CID 14366502
N-(4-tert-butylphenyl)-4-methyl-N-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]aniline
CID 89067836
4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]-N-[4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]phenyl]aniline;4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]-N,N-bis[4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]phenyl]aniline
CID 159424729
2-[2-tert-butyl-4-[cyano(isocyano)methylidene]-6-[2-[4-(N-phenylanilino)phenyl]ethenyl]pyrano[3,2-b]pyran-8-ylidene]-2-isocyanoacetonitrile
CID 76646203
1-N-phenyl-4-N-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-N-[4-(2-phenylethenyl)phenyl]-4-N-[4-(N-[4-(2-phenylethenyl)phenyl]anilino)phenyl]benzene-1,4-diamine
CID 59048165
N-phenyl-N-[4-(4-phenylphenyl)phenyl]-4-[(E)-2-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]ethenyl]aniline
CID 59533083
N-phenyl-N-(4-phenylphenyl)-4-[(E)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]aniline
CID 58715854

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-tert-butyl-4H-pyran-2-yl)ethenyl]-N,N-diphenylaniline?
The IUPAC name of 4-[2-(6-tert-butyl-4H-pyran-2-yl)ethenyl]-N,N-diphenylaniline (CID 141207518) is 4-[2-(6-tert-butyl-4H-pyran-2-yl)ethenyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[2-(6-tert-butyl-4H-pyran-2-yl)ethenyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[2-(6-tert-butyl-4H-pyran-2-yl)ethenyl]-N,N-diphenylaniline is CC(C)(C)C1=CCC=C(C=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)O1.
What is the InChIKey of 4-[2-(6-tert-butyl-4H-pyran-2-yl)ethenyl]-N,N-diphenylaniline?
The InChIKey is VPIQYPYWVVRPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO/c1-29(2,3)28-16-10-15-27(31-28)22-19-23-17-20-26(21-18-23)30(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-22H,10H2,1-3H3.
What are the key properties of 4-[2-(6-tert-butyl-4H-pyran-2-yl)ethenyl]-N,N-diphenylaniline?
4-[2-(6-tert-butyl-4H-pyran-2-yl)ethenyl]-N,N-diphenylaniline has a molecular weight of 407.56 g/mol, XLogP of 8.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-tert-butyl-4H-pyran-2-yl)ethenyl]-N,N-diphenylaniline is sourced from PubChem (CID 141207518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).