1-but-2-en-2-yl-2,3-dimethyl-N-penta-1,3-dien-3-yl-1-phenyl-N-(4-phenylphenyl)inden-4-amine

C38H37N — CID 123697271

IUPAC1-but-2-en-2-yl-2,3-dimethyl-N-penta-1,3-dien-3-yl-1-phenyl-N-(4-phenylphenyl)inden-4-amine
SMILESC=CC(=CC)N(c1ccc(-c2ccccc2)cc1)c1cccc2c1C(C)=C(C)C2(C(C)=CC)c1ccccc1
InChIInChI=1S/C38H37N/c1-7-27(4)38(32-19-14-11-15-20-32)29(6)28(5)37-35(38)21-16-22-36(37)39(33(8-2)9-3)34-25-23-31(24-26-34)30-17-12-10-13-18-30/h7-26H,2H2,1,3-6H3
InChIKeyPJPYJZGWWUMTLT-UHFFFAOYSA-N
MW507.72 g/mol
LogP10.64
Rot. Bonds7

About 1-but-2-en-2-yl-2,3-dimethyl-N-penta-1,3-dien-3-yl-1-phenyl-N-(4-phenylphenyl)inden-4-amine

1-but-2-en-2-yl-2,3-dimethyl-N-penta-1,3-dien-3-yl-1-phenyl-N-(4-phenylphenyl)inden-4-amine (PubChem CID 123697271) has the molecular formula C38H37N and a molecular weight of 507.72 g/mol. Its IUPAC name is 1-but-2-en-2-yl-2,3-dimethyl-N-penta-1,3-dien-3-yl-1-phenyl-N-(4-phenylphenyl)inden-4-amine.

Molecular Properties

Compound Name1-but-2-en-2-yl-2,3-dimethyl-N-penta-1,3-dien-3-yl-1-phenyl-N-(4-phenylphenyl)inden-4-amine
PubChem CID123697271
Molecular FormulaC38H37N
Molecular Weight507.72 g/mol
Exact Mass507.29
IUPAC Name1-but-2-en-2-yl-2,3-dimethyl-N-penta-1,3-dien-3-yl-1-phenyl-N-(4-phenylphenyl)inden-4-amine
SMILESC=CC(=CC)N(c1ccc(-c2ccccc2)cc1)c1cccc2c1C(C)=C(C)C2(C(C)=CC)c1ccccc1
InChIInChI=1S/C38H37N/c1-7-27(4)38(32-19-14-11-15-20-32)29(6)28(5)37-35(38)21-16-22-36(37)39(33(8-2)9-3)34-25-23-31(24-26-34)30-17-12-10-13-18-30/h7-26H,2H2,1,3-6H3
InChIKeyPJPYJZGWWUMTLT-UHFFFAOYSA-N
XLogP10.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-(4-methylphenyl)-N-[(3E)-penta-1,3-dien-3-yl]phenanthren-4-amine
CID 145144445
N-[(1E)-1-(18-methyl-19-hexacyclo[10.7.1.11,13.02,7.08,20.017,21]henicosa-2,4,6,8(20),9,11,13(21),14,16,18-decaenyl)buta-1,3-dien-2-yl]-N,4-diphenylaniline
CID 167084055
4-N-[4-(1-but-2-en-2-yl-3-ethenyl-2-methylinden-1-yl)phenyl]-1-N,1-N,4-N-tris(4-methylphenyl)benzene-1,4-diamine
CID 123690514
1-N,1-N-diphenyl-4-N-[(2E,4E)-5-(N-[4-(N-phenylanilino)phenyl]anilino)hepta-2,4,6-trien-2-yl]-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 130205076
4-methyl-N-(4-methylphenyl)-N-[(3E,5E)-6-methyl-7-(4-phenylphenyl)octa-1,3,5-trien-3-yl]aniline
CID 118242606
12,12,22,22-tetramethyl-N-penta-1,3-dien-3-yl-N-phenylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine
CID 123491046
N-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline
CID 166937509
(2E,3Z)-1-[(3E)-1-[(E)-but-2-en-2-yl]-3-ethylidene-2-methylidene-1-phenylinden-4-yl]-3-ethylidene-4-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-2-propylidenequinoline
CID 154955028
N-[4-[4-[hepta-2,4-dien-3-yl(naphthalen-1-yl)amino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 123437174
9,9-diphenyl-7-(4-phenyl-N-[(3E,5Z)-5-phenylhepta-1,3,5-trien-4-yl]anilino)fluoren-4-ol
CID 137397204
4-bromo-N-(4-bromophenyl)-N-penta-1,3-dien-3-ylaniline
CID 123816813
ethane;N-[4-[4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-naphthalen-1-ylamino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 144918413

Frequently Asked Questions

What is the IUPAC name of 1-but-2-en-2-yl-2,3-dimethyl-N-penta-1,3-dien-3-yl-1-phenyl-N-(4-phenylphenyl)inden-4-amine?
The IUPAC name of 1-but-2-en-2-yl-2,3-dimethyl-N-penta-1,3-dien-3-yl-1-phenyl-N-(4-phenylphenyl)inden-4-amine (CID 123697271) is 1-but-2-en-2-yl-2,3-dimethyl-N-penta-1,3-dien-3-yl-1-phenyl-N-(4-phenylphenyl)inden-4-amine.
What is the SMILES notation for 1-but-2-en-2-yl-2,3-dimethyl-N-penta-1,3-dien-3-yl-1-phenyl-N-(4-phenylphenyl)inden-4-amine?
The canonical SMILES for 1-but-2-en-2-yl-2,3-dimethyl-N-penta-1,3-dien-3-yl-1-phenyl-N-(4-phenylphenyl)inden-4-amine is C=CC(=CC)N(c1ccc(-c2ccccc2)cc1)c1cccc2c1C(C)=C(C)C2(C(C)=CC)c1ccccc1.
What is the InChIKey of 1-but-2-en-2-yl-2,3-dimethyl-N-penta-1,3-dien-3-yl-1-phenyl-N-(4-phenylphenyl)inden-4-amine?
The InChIKey is PJPYJZGWWUMTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N/c1-7-27(4)38(32-19-14-11-15-20-32)29(6)28(5)37-35(38)21-16-22-36(37)39(33(8-2)9-3)34-25-23-31(24-26-34)30-17-12-10-13-18-30/h7-26H,2H2,1,3-6H3.
What are the key properties of 1-but-2-en-2-yl-2,3-dimethyl-N-penta-1,3-dien-3-yl-1-phenyl-N-(4-phenylphenyl)inden-4-amine?
1-but-2-en-2-yl-2,3-dimethyl-N-penta-1,3-dien-3-yl-1-phenyl-N-(4-phenylphenyl)inden-4-amine has a molecular weight of 507.72 g/mol, XLogP of 10.64, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-en-2-yl-2,3-dimethyl-N-penta-1,3-dien-3-yl-1-phenyl-N-(4-phenylphenyl)inden-4-amine is sourced from PubChem (CID 123697271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).