(Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]-5,6-diiminocyclohexa-1,3-dien-1-yl]-2-methylprop-2-enenitrile

C42H43N5O2 — CID 144684328

IUPAC(Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]-5,6-diiminocyclohexa-1,3-dien-1-yl]-2-methylprop-2-enenitrile
SMILES[H]/N=C1/C(c2ccc(/C=C/c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)n2CCCCCC)=CC=C(/C=C(/C)C#N)/C1=N\[H]
InChIInChI=1S/C42H43N5O2/c1-5-6-7-8-27-46-33(20-26-40(46)39-25-12-32(28-30(2)29-43)41(44)42(39)45)13-9-31-10-14-34(15-11-31)47(35-16-21-37(48-3)22-17-35)36-18-23-38(49-4)24-19-36/h9-26,28,44-45H,5-8,27H2,1-4H3/b13-9+,30-28-,44-41+,45-42-
InChIKeyCLYJUTUDILVNKJ-YELSROOHSA-N
MW649.84 g/mol
LogP10.56
Rot. Bonds14

About (Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]-5,6-diiminocyclohexa-1,3-dien-1-yl]-2-methylprop-2-enenitrile

(Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]-5,6-diiminocyclohexa-1,3-dien-1-yl]-2-methylprop-2-enenitrile (PubChem CID 144684328) has the molecular formula C42H43N5O2 and a molecular weight of 649.84 g/mol. Its IUPAC name is (Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]-5,6-diiminocyclohexa-1,3-dien-1-yl]-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]-5,6-diiminocyclohexa-1,3-dien-1-yl]-2-methylprop-2-enenitrile
PubChem CID144684328
Molecular FormulaC42H43N5O2
Molecular Weight649.84 g/mol
Exact Mass649.34
IUPAC Name(Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]-5,6-diiminocyclohexa-1,3-dien-1-yl]-2-methylprop-2-enenitrile
SMILES[H]/N=C1/C(c2ccc(/C=C/c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)n2CCCCCC)=CC=C(/C=C(/C)C#N)/C1=N\[H]
InChIInChI=1S/C42H43N5O2/c1-5-6-7-8-27-46-33(20-26-40(46)39-25-12-32(28-30(2)29-43)41(44)42(39)45)13-9-31-10-14-34(15-11-31)47(35-16-21-37(48-3)22-17-35)36-18-23-38(49-4)24-19-36/h9-26,28,44-45H,5-8,27H2,1-4H3/b13-9+,30-28-,44-41+,45-42-
InChIKeyCLYJUTUDILVNKJ-YELSROOHSA-N
XLogP10.56
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.84
LogP ≤ 510.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]-5,6-diiminocyclohexa-1,3-dien-1-yl]-2-methylprop-2-enenitrile?
The IUPAC name of (Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]-5,6-diiminocyclohexa-1,3-dien-1-yl]-2-methylprop-2-enenitrile (CID 144684328) is (Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]-5,6-diiminocyclohexa-1,3-dien-1-yl]-2-methylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]-5,6-diiminocyclohexa-1,3-dien-1-yl]-2-methylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]-5,6-diiminocyclohexa-1,3-dien-1-yl]-2-methylprop-2-enenitrile is [H]/N=C1/C(c2ccc(/C=C/c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)n2CCCCCC)=CC=C(/C=C(/C)C#N)/C1=N\[H].
What is the InChIKey of (Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]-5,6-diiminocyclohexa-1,3-dien-1-yl]-2-methylprop-2-enenitrile?
The InChIKey is CLYJUTUDILVNKJ-YELSROOHSA-N. The full InChI is InChI=1S/C42H43N5O2/c1-5-6-7-8-27-46-33(20-26-40(46)39-25-12-32(28-30(2)29-43)41(44)42(39)45)13-9-31-10-14-34(15-11-31)47(35-16-21-37(48-3)22-17-35)36-18-23-38(49-4)24-19-36/h9-26,28,44-45H,5-8,27H2,1-4H3/b13-9+,30-28-,44-41+,45-42-.
What are the key properties of (Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]-5,6-diiminocyclohexa-1,3-dien-1-yl]-2-methylprop-2-enenitrile?
(Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]-5,6-diiminocyclohexa-1,3-dien-1-yl]-2-methylprop-2-enenitrile has a molecular weight of 649.84 g/mol, XLogP of 10.56, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]-5,6-diiminocyclohexa-1,3-dien-1-yl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 144684328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).