4-but-1-en-2-yl-2-[2-[3-[2-[3-[2-[3,4-dimethyl-5-[2-(3,4,5-trimethylphenyl)prop-2-enyl]phenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-6-methylbenzonitrile

C57H63N — CID 146267505

IUPAC4-but-1-en-2-yl-2-[2-[3-[2-[3-[2-[3,4-dimethyl-5-[2-(3,4,5-trimethylphenyl)prop-2-enyl]phenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-6-methylbenzonitrile
SMILESC=C(CC)c1cc(C)c(C#N)c(CC(=C)c2cc(C)c(C)c(CC(=C)c3cc(C)c(C)c(CC(=C)c4cc(C)c(C)c(CC(=C)c5cc(C)c(C)c(C)c5)c4)c3)c2)c1
InChIInChI=1S/C57H63N/c1-17-33(2)49-27-43(12)57(32-58)56(31-49)26-42(11)52-22-38(7)47(16)55(30-52)25-41(10)51-21-37(6)46(15)54(29-51)24-40(9)50-20-36(5)45(14)53(28-50)23-39(8)48-18-34(3)44(13)35(4)19-48/h18-22,27-31H,2,8-11,17,23-26H2,1,3-7,12-16H3
InChIKeyNTHNYVPNNNCERX-UHFFFAOYSA-N
MW762.14 g/mol
LogP15.09
Rot. Bonds14

About 4-but-1-en-2-yl-2-[2-[3-[2-[3-[2-[3,4-dimethyl-5-[2-(3,4,5-trimethylphenyl)prop-2-enyl]phenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-6-methylbenzonitrile

4-but-1-en-2-yl-2-[2-[3-[2-[3-[2-[3,4-dimethyl-5-[2-(3,4,5-trimethylphenyl)prop-2-enyl]phenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-6-methylbenzonitrile (PubChem CID 146267505) has the molecular formula C57H63N and a molecular weight of 762.14 g/mol. Its IUPAC name is 4-but-1-en-2-yl-2-[2-[3-[2-[3-[2-[3,4-dimethyl-5-[2-(3,4,5-trimethylphenyl)prop-2-enyl]phenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-6-methylbenzonitrile.

Molecular Properties

Compound Name4-but-1-en-2-yl-2-[2-[3-[2-[3-[2-[3,4-dimethyl-5-[2-(3,4,5-trimethylphenyl)prop-2-enyl]phenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-6-methylbenzonitrile
PubChem CID146267505
Molecular FormulaC57H63N
Molecular Weight762.14 g/mol
Exact Mass761.50
IUPAC Name4-but-1-en-2-yl-2-[2-[3-[2-[3-[2-[3,4-dimethyl-5-[2-(3,4,5-trimethylphenyl)prop-2-enyl]phenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-6-methylbenzonitrile
SMILESC=C(CC)c1cc(C)c(C#N)c(CC(=C)c2cc(C)c(C)c(CC(=C)c3cc(C)c(C)c(CC(=C)c4cc(C)c(C)c(CC(=C)c5cc(C)c(C)c(C)c5)c4)c3)c2)c1
InChIInChI=1S/C57H63N/c1-17-33(2)49-27-43(12)57(32-58)56(31-49)26-42(11)52-22-38(7)47(16)55(30-52)25-41(10)51-21-37(6)46(15)54(29-51)24-40(9)50-20-36(5)45(14)53(28-50)23-39(8)48-18-34(3)44(13)35(4)19-48/h18-22,27-31H,2,8-11,17,23-26H2,1,3-7,12-16H3
InChIKeyNTHNYVPNNNCERX-UHFFFAOYSA-N
XLogP15.09
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.14
LogP ≤ 515.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-but-1-en-2-yl-2-[2-[3-[2-[3-[2-[3,4-dimethyl-5-[2-(3,4,5-trimethylphenyl)prop-2-enyl]phenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-6-methylbenzonitrile with MolForge

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Related Compounds

5-but-1-en-2-yl-2,4-dimethylbenzonitrile
CID 134513277
4-amino-2-methyl-6-propylbenzonitrile
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CID 142931159
2-docosyl-4,6-dimethylbenzonitrile
CID 170695843
3,6-dimethylbenzene-1,2,4-tricarbonitrile
CID 12732461
2-(5-bromo-2-cyano-3-ethylphenyl)acetic acid
CID 131288990
4-cyano-3-ethyl-5-hydroxybenzoic acid
CID 118810532
4-but-1-en-2-yl-2,6-difluoro-N-methylaniline
CID 170343680
methyl 3-chloro-4-cyano-5-ethylbenzoate
CID 134613804
methyl 4-cyano-3-ethyl-5-iodobenzoate
CID 131410878
methyl 4-cyano-3-ethyl-5-methoxybenzoate
CID 134613499
1,3-bis(but-1-en-2-yl)benzene
CID 19692093

Frequently Asked Questions

What is the IUPAC name of 4-but-1-en-2-yl-2-[2-[3-[2-[3-[2-[3,4-dimethyl-5-[2-(3,4,5-trimethylphenyl)prop-2-enyl]phenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-6-methylbenzonitrile?
The IUPAC name of 4-but-1-en-2-yl-2-[2-[3-[2-[3-[2-[3,4-dimethyl-5-[2-(3,4,5-trimethylphenyl)prop-2-enyl]phenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-6-methylbenzonitrile (CID 146267505) is 4-but-1-en-2-yl-2-[2-[3-[2-[3-[2-[3,4-dimethyl-5-[2-(3,4,5-trimethylphenyl)prop-2-enyl]phenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-6-methylbenzonitrile.
What is the SMILES notation for 4-but-1-en-2-yl-2-[2-[3-[2-[3-[2-[3,4-dimethyl-5-[2-(3,4,5-trimethylphenyl)prop-2-enyl]phenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-6-methylbenzonitrile?
The canonical SMILES for 4-but-1-en-2-yl-2-[2-[3-[2-[3-[2-[3,4-dimethyl-5-[2-(3,4,5-trimethylphenyl)prop-2-enyl]phenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-6-methylbenzonitrile is C=C(CC)c1cc(C)c(C#N)c(CC(=C)c2cc(C)c(C)c(CC(=C)c3cc(C)c(C)c(CC(=C)c4cc(C)c(C)c(CC(=C)c5cc(C)c(C)c(C)c5)c4)c3)c2)c1.
What is the InChIKey of 4-but-1-en-2-yl-2-[2-[3-[2-[3-[2-[3,4-dimethyl-5-[2-(3,4,5-trimethylphenyl)prop-2-enyl]phenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-6-methylbenzonitrile?
The InChIKey is NTHNYVPNNNCERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H63N/c1-17-33(2)49-27-43(12)57(32-58)56(31-49)26-42(11)52-22-38(7)47(16)55(30-52)25-41(10)51-21-37(6)46(15)54(29-51)24-40(9)50-20-36(5)45(14)53(28-50)23-39(8)48-18-34(3)44(13)35(4)19-48/h18-22,27-31H,2,8-11,17,23-26H2,1,3-7,12-16H3.
What are the key properties of 4-but-1-en-2-yl-2-[2-[3-[2-[3-[2-[3,4-dimethyl-5-[2-(3,4,5-trimethylphenyl)prop-2-enyl]phenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-6-methylbenzonitrile?
4-but-1-en-2-yl-2-[2-[3-[2-[3-[2-[3,4-dimethyl-5-[2-(3,4,5-trimethylphenyl)prop-2-enyl]phenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-6-methylbenzonitrile has a molecular weight of 762.14 g/mol, XLogP of 15.09, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-1-en-2-yl-2-[2-[3-[2-[3-[2-[3,4-dimethyl-5-[2-(3,4,5-trimethylphenyl)prop-2-enyl]phenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-4,5-dimethylphenyl]prop-2-enyl]-6-methylbenzonitrile is sourced from PubChem (CID 146267505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).