(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile

C48H57N3O2S2 — CID 67962210

IUPAC(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3cc4c(s3)c3sc(/C=C(/C)C#N)cc3n4CCCCCC)cc2)cc1
InChIInChI=1S/C48H57N3O2S2/c1-5-8-11-14-29-50-44-33-43(32-36(4)35-49)54-47(44)48-45(50)34-46(55-48)37-17-19-38(20-18-37)51(39-21-25-41(26-22-39)52-30-15-12-9-6-2)40-23-27-42(28-24-40)53-31-16-13-10-7-3/h17-28,32-34H,5-16,29-31H2,1-4H3/b36-32-
InChIKeyGUPHDFBVENGAOD-HIELXXDYSA-N
MW772.14 g/mol
LogP15.48
Rot. Bonds22

About (Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile

(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile (PubChem CID 67962210) has the molecular formula C48H57N3O2S2 and a molecular weight of 772.14 g/mol. Its IUPAC name is (Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile
PubChem CID67962210
Molecular FormulaC48H57N3O2S2
Molecular Weight772.14 g/mol
Exact Mass771.39
IUPAC Name(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3cc4c(s3)c3sc(/C=C(/C)C#N)cc3n4CCCCCC)cc2)cc1
InChIInChI=1S/C48H57N3O2S2/c1-5-8-11-14-29-50-44-33-43(32-36(4)35-49)54-47(44)48-45(50)34-46(55-48)37-17-19-38(20-18-37)51(39-21-25-41(26-22-39)52-30-15-12-9-6-2)40-23-27-42(28-24-40)53-31-16-13-10-7-3/h17-28,32-34H,5-16,29-31H2,1-4H3/b36-32-
InChIKeyGUPHDFBVENGAOD-HIELXXDYSA-N
XLogP15.48
TPSA50.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.14
LogP ≤ 515.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile?
The IUPAC name of (Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile (CID 67962210) is (Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile is CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3cc4c(s3)c3sc(/C=C(/C)C#N)cc3n4CCCCCC)cc2)cc1.
What is the InChIKey of (Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile?
The InChIKey is GUPHDFBVENGAOD-HIELXXDYSA-N. The full InChI is InChI=1S/C48H57N3O2S2/c1-5-8-11-14-29-50-44-33-43(32-36(4)35-49)54-47(44)48-45(50)34-46(55-48)37-17-19-38(20-18-37)51(39-21-25-41(26-22-39)52-30-15-12-9-6-2)40-23-27-42(28-24-40)53-31-16-13-10-7-3/h17-28,32-34H,5-16,29-31H2,1-4H3/b36-32-.
What are the key properties of (Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile?
(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile has a molecular weight of 772.14 g/mol, XLogP of 15.48, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 67962210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).