(Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile;N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[2-dodecoxy-4-[(E)-2-[2-methoxy-5-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-5-methylphenyl]ethenyl]-2-methoxy-5-methylphenyl]ethenyl]aniline

C97H118N4O3 — CID 158938002

IUPAC(Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile;N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[2-dodecoxy-4-[(E)-2-[2-methoxy-5-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-5-methylphenyl]ethenyl]-2-methoxy-5-methylphenyl]ethenyl]aniline
SMILESCCCCCCCCCCCCOc1cc(/C=C/c2cc(C)c(/C=C/c3ccc(C)cc3)cc2OC)c(C)cc1/C=C/c1cc(OC)c(/C=C/c2ccc(N(CCCC)CCCC)cc2)cc1C.[C-]#[N+]/C(=C\c1ccc(C)cc1)c1ccc(/C(C#N)=C/c2ccc(N(CCCC)CCCC)cc2)cc1
InChIInChI=1S/C64H83NO3.C33H35N3/c1-10-13-16-17-18-19-20-21-22-23-42-68-64-48-57(34-36-59-44-50(5)55(46-63(59)67-9)32-28-53-26-24-49(4)25-27-53)52(7)45-60(64)37-35-56-47-62(66-8)58(43-51(56)6)33-29-54-30-38-61(39-31-54)65(40-14-11-2)41-15-12-3;1-5-7-21-36(22-8-6-2)32-19-13-27(14-20-32)23-31(25-34)29-15-17-30(18-16-29)33(35-4)24-28-11-9-26(3)10-12-28/h24-39,43-48H,10-23,40-42H2,1-9H3;9-20,23-24H,5-8,21-22H2,1-3H3/b32-28+,33-29+,36-34+,37-35+;31-23+,33-24-
InChIKeyJJWUBRWFHNXVBQ-UVGHVCECSA-N
MW1388.04 g/mol
LogP27.21
Rot. Bonds40

About (Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile;N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[2-dodecoxy-4-[(E)-2-[2-methoxy-5-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-5-methylphenyl]ethenyl]-2-methoxy-5-methylphenyl]ethenyl]aniline

(Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile;N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[2-dodecoxy-4-[(E)-2-[2-methoxy-5-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-5-methylphenyl]ethenyl]-2-methoxy-5-methylphenyl]ethenyl]aniline (PubChem CID 158938002) has the molecular formula C97H118N4O3 and a molecular weight of 1388.04 g/mol. Its IUPAC name is (Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile;N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[2-dodecoxy-4-[(E)-2-[2-methoxy-5-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-5-methylphenyl]ethenyl]-2-methoxy-5-methylphenyl]ethenyl]aniline.

Molecular Properties

Compound Name(Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile;N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[2-dodecoxy-4-[(E)-2-[2-methoxy-5-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-5-methylphenyl]ethenyl]-2-methoxy-5-methylphenyl]ethenyl]aniline
PubChem CID158938002
Molecular FormulaC97H118N4O3
Molecular Weight1388.04 g/mol
Exact Mass1386.92
IUPAC Name(Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile;N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[2-dodecoxy-4-[(E)-2-[2-methoxy-5-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-5-methylphenyl]ethenyl]-2-methoxy-5-methylphenyl]ethenyl]aniline
SMILESCCCCCCCCCCCCOc1cc(/C=C/c2cc(C)c(/C=C/c3ccc(C)cc3)cc2OC)c(C)cc1/C=C/c1cc(OC)c(/C=C/c2ccc(N(CCCC)CCCC)cc2)cc1C.[C-]#[N+]/C(=C\c1ccc(C)cc1)c1ccc(/C(C#N)=C/c2ccc(N(CCCC)CCCC)cc2)cc1
InChIInChI=1S/C64H83NO3.C33H35N3/c1-10-13-16-17-18-19-20-21-22-23-42-68-64-48-57(34-36-59-44-50(5)55(46-63(59)67-9)32-28-53-26-24-49(4)25-27-53)52(7)45-60(64)37-35-56-47-62(66-8)58(43-51(56)6)33-29-54-30-38-61(39-31-54)65(40-14-11-2)41-15-12-3;1-5-7-21-36(22-8-6-2)32-19-13-27(14-20-32)23-31(25-34)29-15-17-30(18-16-29)33(35-4)24-28-11-9-26(3)10-12-28/h24-39,43-48H,10-23,40-42H2,1-9H3;9-20,23-24H,5-8,21-22H2,1-3H3/b32-28+,33-29+,36-34+,37-35+;31-23+,33-24-
InChIKeyJJWUBRWFHNXVBQ-UVGHVCECSA-N
XLogP27.21
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001388.04
LogP ≤ 527.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile;N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[2-dodecoxy-4-[(E)-2-[2-methoxy-5-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-5-methylphenyl]ethenyl]-2-methoxy-5-methylphenyl]ethenyl]aniline with MolForge

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Related Compounds

(Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile
CID 158938003
N-[4-[(E)-2-[2,5-dihexoxy-4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 101129124
2-[4-[1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]-3-(4-methylphenyl)prop-2-enenitrile
CID 74007189
4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hexadecoxy-5-methoxyphenyl]ethenyl]-N,N-dimethylaniline
CID 102389552
(Z)-3-[4-[(Z)-2-cyano-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]-2-[4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenyl]prop-2-enenitrile
CID 87836593
3-[4-[2-cyano-2-(4-dodecoxyphenyl)ethenyl]-2,5-dimethoxyphenyl]-2-(4-dodecoxyphenyl)prop-2-enenitrile
CID 69448432
(Z)-3-[4-[(Z)-2-cyano-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]prop-2-enenitrile
CID 132967053
(Z)-3-[4-(diethylamino)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 91740452
(Z)-2-[2-hexoxy-4-[(Z)-2-(2-hexoxy-4,5-dimethylphenyl)-1-isocyanoethenyl]-5-methylphenyl]but-2-enenitrile
CID 58282390
1-decoxy-2-[(E)-2-(5-methoxy-2,4-dimethylphenyl)ethenyl]-4,5-dimethylbenzene
CID 58038590
(Z)-2-[7-[(Z)-1-isocyanoprop-1-enyl]-9-octylcarbazol-2-yl]-3-(4-methyl-2,5-dioctoxyphenyl)prop-2-enenitrile
CID 58835633
(Z)-2-[4-[(Z)-1-cyano-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]-2,5-dihexoxyphenyl]-3-[4-[(E)-2-phenylethenyl]phenyl]prop-2-enenitrile
CID 101126957

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile;N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[2-dodecoxy-4-[(E)-2-[2-methoxy-5-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-5-methylphenyl]ethenyl]-2-methoxy-5-methylphenyl]ethenyl]aniline?
The IUPAC name of (Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile;N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[2-dodecoxy-4-[(E)-2-[2-methoxy-5-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-5-methylphenyl]ethenyl]-2-methoxy-5-methylphenyl]ethenyl]aniline (CID 158938002) is (Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile;N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[2-dodecoxy-4-[(E)-2-[2-methoxy-5-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-5-methylphenyl]ethenyl]-2-methoxy-5-methylphenyl]ethenyl]aniline.
What is the SMILES notation for (Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile;N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[2-dodecoxy-4-[(E)-2-[2-methoxy-5-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-5-methylphenyl]ethenyl]-2-methoxy-5-methylphenyl]ethenyl]aniline?
The canonical SMILES for (Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile;N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[2-dodecoxy-4-[(E)-2-[2-methoxy-5-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-5-methylphenyl]ethenyl]-2-methoxy-5-methylphenyl]ethenyl]aniline is CCCCCCCCCCCCOc1cc(/C=C/c2cc(C)c(/C=C/c3ccc(C)cc3)cc2OC)c(C)cc1/C=C/c1cc(OC)c(/C=C/c2ccc(N(CCCC)CCCC)cc2)cc1C.[C-]#[N+]/C(=C\c1ccc(C)cc1)c1ccc(/C(C#N)=C/c2ccc(N(CCCC)CCCC)cc2)cc1.
What is the InChIKey of (Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile;N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[2-dodecoxy-4-[(E)-2-[2-methoxy-5-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-5-methylphenyl]ethenyl]-2-methoxy-5-methylphenyl]ethenyl]aniline?
The InChIKey is JJWUBRWFHNXVBQ-UVGHVCECSA-N. The full InChI is InChI=1S/C64H83NO3.C33H35N3/c1-10-13-16-17-18-19-20-21-22-23-42-68-64-48-57(34-36-59-44-50(5)55(46-63(59)67-9)32-28-53-26-24-49(4)25-27-53)52(7)45-60(64)37-35-56-47-62(66-8)58(43-51(56)6)33-29-54-30-38-61(39-31-54)65(40-14-11-2)41-15-12-3;1-5-7-21-36(22-8-6-2)32-19-13-27(14-20-32)23-31(25-34)29-15-17-30(18-16-29)33(35-4)24-28-11-9-26(3)10-12-28/h24-39,43-48H,10-23,40-42H2,1-9H3;9-20,23-24H,5-8,21-22H2,1-3H3/b32-28+,33-29+,36-34+,37-35+;31-23+,33-24-.
What are the key properties of (Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile;N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[2-dodecoxy-4-[(E)-2-[2-methoxy-5-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-5-methylphenyl]ethenyl]-2-methoxy-5-methylphenyl]ethenyl]aniline?
(Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile;N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[2-dodecoxy-4-[(E)-2-[2-methoxy-5-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-5-methylphenyl]ethenyl]-2-methoxy-5-methylphenyl]ethenyl]aniline has a molecular weight of 1388.04 g/mol, XLogP of 27.21, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(dibutylamino)phenyl]-2-[4-[(Z)-1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]prop-2-enenitrile;N,N-dibutyl-4-[(E)-2-[4-[(E)-2-[2-dodecoxy-4-[(E)-2-[2-methoxy-5-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-5-methylphenyl]ethenyl]-2-methoxy-5-methylphenyl]ethenyl]aniline is sourced from PubChem (CID 158938002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).