5-[(1Z)-buta-1,3-dienyl]-3-methyl-N-(4-methylphenyl)-6-[(2Z)-4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)penta-2,4-dien-2-yl]-N-(4-propan-2-ylphenyl)naphthalen-1-amine

C52H54N2 — CID 89386974

IUPAC5-[(1Z)-buta-1,3-dienyl]-3-methyl-N-(4-methylphenyl)-6-[(2Z)-4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)penta-2,4-dien-2-yl]-N-(4-propan-2-ylphenyl)naphthalen-1-amine
SMILESC=C/C=C\c1c(/C(C)=C\C(=C)N(c2ccc(C)cc2)c2ccc(C(C)C)cc2)ccc2c(N(c3ccc(C)cc3)c3ccc(C(C)C)cc3)cc(C)cc12
InChIInChI=1S/C52H54N2/c1-11-12-13-49-48(40(9)34-41(10)53(44-22-14-37(6)15-23-44)45-26-18-42(19-27-45)35(2)3)30-31-50-51(49)32-39(8)33-52(50)54(46-24-16-38(7)17-25-46)47-28-20-43(21-29-47)36(4)5/h11-36H,1,10H2,2-9H3/b13-12-,40-34-
InChIKeyCWHWZVAQNAYDHO-NAUJXZBRSA-N
MW707.02 g/mol
LogP15.44
Rot. Bonds12

About 5-[(1Z)-buta-1,3-dienyl]-3-methyl-N-(4-methylphenyl)-6-[(2Z)-4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)penta-2,4-dien-2-yl]-N-(4-propan-2-ylphenyl)naphthalen-1-amine

5-[(1Z)-buta-1,3-dienyl]-3-methyl-N-(4-methylphenyl)-6-[(2Z)-4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)penta-2,4-dien-2-yl]-N-(4-propan-2-ylphenyl)naphthalen-1-amine (PubChem CID 89386974) has the molecular formula C52H54N2 and a molecular weight of 707.02 g/mol. Its IUPAC name is 5-[(1Z)-buta-1,3-dienyl]-3-methyl-N-(4-methylphenyl)-6-[(2Z)-4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)penta-2,4-dien-2-yl]-N-(4-propan-2-ylphenyl)naphthalen-1-amine.

Molecular Properties

Compound Name5-[(1Z)-buta-1,3-dienyl]-3-methyl-N-(4-methylphenyl)-6-[(2Z)-4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)penta-2,4-dien-2-yl]-N-(4-propan-2-ylphenyl)naphthalen-1-amine
PubChem CID89386974
Molecular FormulaC52H54N2
Molecular Weight707.02 g/mol
Exact Mass706.43
IUPAC Name5-[(1Z)-buta-1,3-dienyl]-3-methyl-N-(4-methylphenyl)-6-[(2Z)-4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)penta-2,4-dien-2-yl]-N-(4-propan-2-ylphenyl)naphthalen-1-amine
SMILESC=C/C=C\c1c(/C(C)=C\C(=C)N(c2ccc(C)cc2)c2ccc(C(C)C)cc2)ccc2c(N(c3ccc(C)cc3)c3ccc(C(C)C)cc3)cc(C)cc12
InChIInChI=1S/C52H54N2/c1-11-12-13-49-48(40(9)34-41(10)53(44-22-14-37(6)15-23-44)45-26-18-42(19-27-45)35(2)3)30-31-50-51(49)32-39(8)33-52(50)54(46-24-16-38(7)17-25-46)47-28-20-43(21-29-47)36(4)5/h11-36H,1,10H2,2-9H3/b13-12-,40-34-
InChIKeyCWHWZVAQNAYDHO-NAUJXZBRSA-N
XLogP15.44
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.02
LogP ≤ 515.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(1Z)-buta-1,3-dienyl]-N-(4-tert-butylphenyl)-6-[(1Z)-3-(N-(4-tert-butylphenyl)-4-methylanilino)buta-1,3-dienyl]-N-(4-methylphenyl)naphthalen-1-amine
CID 89386989
4-N,9-N-bis(4-methylphenyl)-4-N,9-N-bis(4-propan-2-ylphenyl)pyrene-4,9-diamine
CID 59533086
3-N-buta-1,3-dien-2-yl-9-N-[(3E)-hexa-1,3,5-trien-3-yl]-1,2-dimethylidene-9-N-(4-methylphenyl)-3-N-(4-propan-2-ylphenyl)phenanthrene-3,9-diamine
CID 143578794
3,8-dibutyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
CID 59309009
6-N,25-N-bis(3,5-dimethylphenyl)-6-N,25-N-bis(4-propan-2-ylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.07,12.018,27.019,24]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-6,25-diamine
CID 155360920
1-N,1-N,3-N,6-N,6-N,8-N,8-N-heptakis(4-ethenylphenyl)-3-N-(4-methylphenyl)pyrene-1,3,6,8-tetramine
CID 171053082
8-N,22-N-bis(4-methylphenyl)-3,15-diphenyl-8-N,22-N-bis(4-propan-2-ylphenyl)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine
CID 58890344
9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine
CID 59133310
6-N-(3-tert-butylphenyl)-12-N-(3,5-dimethylphenyl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine
CID 58599792
1-N,6-N-bis(4-methylphenyl)-3,8-di(propan-2-yl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 88598753
1-methyl-4-propan-2-ylbenzene;prop-2-enoic acid
CID 159804080
6-N,12-N-bis(2,4-dimethylphenyl)-6-N,12-N-bis[4-[2-(4-propan-2-ylphenyl)phenyl]phenyl]chrysene-6,12-diamine
CID 140561610

Frequently Asked Questions

What is the IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-3-methyl-N-(4-methylphenyl)-6-[(2Z)-4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)penta-2,4-dien-2-yl]-N-(4-propan-2-ylphenyl)naphthalen-1-amine?
The IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-3-methyl-N-(4-methylphenyl)-6-[(2Z)-4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)penta-2,4-dien-2-yl]-N-(4-propan-2-ylphenyl)naphthalen-1-amine (CID 89386974) is 5-[(1Z)-buta-1,3-dienyl]-3-methyl-N-(4-methylphenyl)-6-[(2Z)-4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)penta-2,4-dien-2-yl]-N-(4-propan-2-ylphenyl)naphthalen-1-amine.
What is the SMILES notation for 5-[(1Z)-buta-1,3-dienyl]-3-methyl-N-(4-methylphenyl)-6-[(2Z)-4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)penta-2,4-dien-2-yl]-N-(4-propan-2-ylphenyl)naphthalen-1-amine?
The canonical SMILES for 5-[(1Z)-buta-1,3-dienyl]-3-methyl-N-(4-methylphenyl)-6-[(2Z)-4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)penta-2,4-dien-2-yl]-N-(4-propan-2-ylphenyl)naphthalen-1-amine is C=C/C=C\c1c(/C(C)=C\C(=C)N(c2ccc(C)cc2)c2ccc(C(C)C)cc2)ccc2c(N(c3ccc(C)cc3)c3ccc(C(C)C)cc3)cc(C)cc12.
What is the InChIKey of 5-[(1Z)-buta-1,3-dienyl]-3-methyl-N-(4-methylphenyl)-6-[(2Z)-4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)penta-2,4-dien-2-yl]-N-(4-propan-2-ylphenyl)naphthalen-1-amine?
The InChIKey is CWHWZVAQNAYDHO-NAUJXZBRSA-N. The full InChI is InChI=1S/C52H54N2/c1-11-12-13-49-48(40(9)34-41(10)53(44-22-14-37(6)15-23-44)45-26-18-42(19-27-45)35(2)3)30-31-50-51(49)32-39(8)33-52(50)54(46-24-16-38(7)17-25-46)47-28-20-43(21-29-47)36(4)5/h11-36H,1,10H2,2-9H3/b13-12-,40-34-.
What are the key properties of 5-[(1Z)-buta-1,3-dienyl]-3-methyl-N-(4-methylphenyl)-6-[(2Z)-4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)penta-2,4-dien-2-yl]-N-(4-propan-2-ylphenyl)naphthalen-1-amine?
5-[(1Z)-buta-1,3-dienyl]-3-methyl-N-(4-methylphenyl)-6-[(2Z)-4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)penta-2,4-dien-2-yl]-N-(4-propan-2-ylphenyl)naphthalen-1-amine has a molecular weight of 707.02 g/mol, XLogP of 15.44, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z)-buta-1,3-dienyl]-3-methyl-N-(4-methylphenyl)-6-[(2Z)-4-(4-methyl-N-(4-propan-2-ylphenyl)anilino)penta-2,4-dien-2-yl]-N-(4-propan-2-ylphenyl)naphthalen-1-amine is sourced from PubChem (CID 89386974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).