2-[(3Z)-5-aminopenta-1,3-dien-2-yl]-4-[(3E,5Z)-2-[2-[(2R)-butan-2-yl]phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-(4-phenylphenyl)aniline;but-1-ene;2,4-dimethyl-1-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)benzene;ethane

C64H80N2 — CID 142357093

IUPAC2-[(3Z)-5-aminopenta-1,3-dien-2-yl]-4-[(3E,5Z)-2-[2-[(2R)-butan-2-yl]phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-(4-phenylphenyl)aniline;but-1-ene;2,4-dimethyl-1-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)benzene;ethane
SMILESC=C(/C=C(\C=C/C)c1ccc(N(C)c2ccc(-c3ccccc3)cc2)c(C(=C)/C=C\CN)c1)c1ccccc1[C@H](C)CC.C=CCC.CC.Cc1ccc(C2=C(C(C)C)CCC=C2)c(C)c1
InChIInChI=1S/C41H44N2.C17H22.C4H8.C2H6/c1-7-15-35(28-32(5)39-20-13-12-19-38(39)30(3)8-2)36-23-26-41(40(29-36)31(4)16-14-27-42)43(6)37-24-21-34(22-25-37)33-17-10-9-11-18-33;1-12(2)15-7-5-6-8-17(15)16-10-9-13(3)11-14(16)4;1-3-4-2;1-2/h7,9-26,28-30H,4-5,8,27,42H2,1-3,6H3;6,8-12H,5,7H2,1-4H3;3H,1,4H2,2H3;1-2H3/b15-7-,16-14-,35-28+;;;/t30-;;;/m1.../s1
InChIKeyUPQGVJHKNZZBPY-AGPBEHPNSA-N
MW877.36 g/mol
LogP18.51
Rot. Bonds15

About 2-[(3Z)-5-aminopenta-1,3-dien-2-yl]-4-[(3E,5Z)-2-[2-[(2R)-butan-2-yl]phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-(4-phenylphenyl)aniline;but-1-ene;2,4-dimethyl-1-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)benzene;ethane

2-[(3Z)-5-aminopenta-1,3-dien-2-yl]-4-[(3E,5Z)-2-[2-[(2R)-butan-2-yl]phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-(4-phenylphenyl)aniline;but-1-ene;2,4-dimethyl-1-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)benzene;ethane (PubChem CID 142357093) has the molecular formula C64H80N2 and a molecular weight of 877.36 g/mol. Its IUPAC name is 2-[(3Z)-5-aminopenta-1,3-dien-2-yl]-4-[(3E,5Z)-2-[2-[(2R)-butan-2-yl]phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-(4-phenylphenyl)aniline;but-1-ene;2,4-dimethyl-1-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)benzene;ethane.

Molecular Properties

Compound Name2-[(3Z)-5-aminopenta-1,3-dien-2-yl]-4-[(3E,5Z)-2-[2-[(2R)-butan-2-yl]phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-(4-phenylphenyl)aniline;but-1-ene;2,4-dimethyl-1-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)benzene;ethane
PubChem CID142357093
Molecular FormulaC64H80N2
Molecular Weight877.36 g/mol
Exact Mass876.63
IUPAC Name2-[(3Z)-5-aminopenta-1,3-dien-2-yl]-4-[(3E,5Z)-2-[2-[(2R)-butan-2-yl]phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-(4-phenylphenyl)aniline;but-1-ene;2,4-dimethyl-1-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)benzene;ethane
SMILESC=C(/C=C(\C=C/C)c1ccc(N(C)c2ccc(-c3ccccc3)cc2)c(C(=C)/C=C\CN)c1)c1ccccc1[C@H](C)CC.C=CCC.CC.Cc1ccc(C2=C(C(C)C)CCC=C2)c(C)c1
InChIInChI=1S/C41H44N2.C17H22.C4H8.C2H6/c1-7-15-35(28-32(5)39-20-13-12-19-38(39)30(3)8-2)36-23-26-41(40(29-36)31(4)16-14-27-42)43(6)37-24-21-34(22-25-37)33-17-10-9-11-18-33;1-12(2)15-7-5-6-8-17(15)16-10-9-13(3)11-14(16)4;1-3-4-2;1-2/h7,9-26,28-30H,4-5,8,27,42H2,1-3,6H3;6,8-12H,5,7H2,1-4H3;3H,1,4H2,2H3;1-2H3/b15-7-,16-14-,35-28+;;;/t30-;;;/m1.../s1
InChIKeyUPQGVJHKNZZBPY-AGPBEHPNSA-N
XLogP18.51
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.36
LogP ≤ 518.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-5-aminopenta-1,3-dien-2-yl]-4-[(3E,5Z)-2-[2-[(2R)-butan-2-yl]phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-(4-phenylphenyl)aniline;but-1-ene;2,4-dimethyl-1-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)benzene;ethane?
The IUPAC name of 2-[(3Z)-5-aminopenta-1,3-dien-2-yl]-4-[(3E,5Z)-2-[2-[(2R)-butan-2-yl]phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-(4-phenylphenyl)aniline;but-1-ene;2,4-dimethyl-1-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)benzene;ethane (CID 142357093) is 2-[(3Z)-5-aminopenta-1,3-dien-2-yl]-4-[(3E,5Z)-2-[2-[(2R)-butan-2-yl]phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-(4-phenylphenyl)aniline;but-1-ene;2,4-dimethyl-1-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)benzene;ethane.
What is the SMILES notation for 2-[(3Z)-5-aminopenta-1,3-dien-2-yl]-4-[(3E,5Z)-2-[2-[(2R)-butan-2-yl]phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-(4-phenylphenyl)aniline;but-1-ene;2,4-dimethyl-1-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)benzene;ethane?
The canonical SMILES for 2-[(3Z)-5-aminopenta-1,3-dien-2-yl]-4-[(3E,5Z)-2-[2-[(2R)-butan-2-yl]phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-(4-phenylphenyl)aniline;but-1-ene;2,4-dimethyl-1-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)benzene;ethane is C=C(/C=C(\C=C/C)c1ccc(N(C)c2ccc(-c3ccccc3)cc2)c(C(=C)/C=C\CN)c1)c1ccccc1[C@H](C)CC.C=CCC.CC.Cc1ccc(C2=C(C(C)C)CCC=C2)c(C)c1.
What is the InChIKey of 2-[(3Z)-5-aminopenta-1,3-dien-2-yl]-4-[(3E,5Z)-2-[2-[(2R)-butan-2-yl]phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-(4-phenylphenyl)aniline;but-1-ene;2,4-dimethyl-1-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)benzene;ethane?
The InChIKey is UPQGVJHKNZZBPY-AGPBEHPNSA-N. The full InChI is InChI=1S/C41H44N2.C17H22.C4H8.C2H6/c1-7-15-35(28-32(5)39-20-13-12-19-38(39)30(3)8-2)36-23-26-41(40(29-36)31(4)16-14-27-42)43(6)37-24-21-34(22-25-37)33-17-10-9-11-18-33;1-12(2)15-7-5-6-8-17(15)16-10-9-13(3)11-14(16)4;1-3-4-2;1-2/h7,9-26,28-30H,4-5,8,27,42H2,1-3,6H3;6,8-12H,5,7H2,1-4H3;3H,1,4H2,2H3;1-2H3/b15-7-,16-14-,35-28+;;;/t30-;;;/m1.../s1.
What are the key properties of 2-[(3Z)-5-aminopenta-1,3-dien-2-yl]-4-[(3E,5Z)-2-[2-[(2R)-butan-2-yl]phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-(4-phenylphenyl)aniline;but-1-ene;2,4-dimethyl-1-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)benzene;ethane?
2-[(3Z)-5-aminopenta-1,3-dien-2-yl]-4-[(3E,5Z)-2-[2-[(2R)-butan-2-yl]phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-(4-phenylphenyl)aniline;but-1-ene;2,4-dimethyl-1-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)benzene;ethane has a molecular weight of 877.36 g/mol, XLogP of 18.51, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-5-aminopenta-1,3-dien-2-yl]-4-[(3E,5Z)-2-[2-[(2R)-butan-2-yl]phenyl]hepta-1,3,5-trien-4-yl]-N-methyl-N-(4-phenylphenyl)aniline;but-1-ene;2,4-dimethyl-1-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)benzene;ethane is sourced from PubChem (CID 142357093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).