(Z)-2-cyano-3-[10-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid

C62H67N3O4S2 — CID 155397256

IUPAC(Z)-2-cyano-3-[10-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
SMILESCCCCCCCCn1c2cc(/C=C(/C#N)C(=O)O)sc2c2sc(-c3ccc(N(c4ccc(-c5ccc(OCCCCCC)cc5)cc4)c4ccc(-c5ccc(OCCCCCC)cc5)cc4)cc3)cc21
InChIInChI=1S/C62H67N3O4S2/c1-4-7-10-13-14-15-38-64-57-42-56(41-50(44-63)62(66)67)70-60(57)61-58(64)43-59(71-61)49-22-32-53(33-23-49)65(51-28-18-45(19-29-51)47-24-34-54(35-25-47)68-39-16-11-8-5-2)52-30-20-46(21-31-52)48-26-36-55(37-27-48)69-40-17-12-9-6-3/h18-37,41-43H,4-17,38-40H2,1-3H3,(H,66,67)/b50-41-
InChIKeyWESRPNIFVQLMPD-QKSGADNCSA-N
MW982.37 g/mol
LogP18.66
Rot. Bonds27

About (Z)-2-cyano-3-[10-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid

(Z)-2-cyano-3-[10-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid (PubChem CID 155397256) has the molecular formula C62H67N3O4S2 and a molecular weight of 982.37 g/mol. Its IUPAC name is (Z)-2-cyano-3-[10-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-[10-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
PubChem CID155397256
Molecular FormulaC62H67N3O4S2
Molecular Weight982.37 g/mol
Exact Mass981.46
IUPAC Name(Z)-2-cyano-3-[10-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
SMILESCCCCCCCCn1c2cc(/C=C(/C#N)C(=O)O)sc2c2sc(-c3ccc(N(c4ccc(-c5ccc(OCCCCCC)cc5)cc4)c4ccc(-c5ccc(OCCCCCC)cc5)cc4)cc3)cc21
InChIInChI=1S/C62H67N3O4S2/c1-4-7-10-13-14-15-38-64-57-42-56(41-50(44-63)62(66)67)70-60(57)61-58(64)43-59(71-61)49-22-32-53(33-23-49)65(51-28-18-45(19-29-51)47-24-34-54(35-25-47)68-39-16-11-8-5-2)52-30-20-46(21-31-52)48-26-36-55(37-27-48)69-40-17-12-9-6-3/h18-37,41-43H,4-17,38-40H2,1-3H3,(H,66,67)/b50-41-
InChIKeyWESRPNIFVQLMPD-QKSGADNCSA-N
XLogP18.66
TPSA87.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.37
LogP ≤ 518.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-cyano-3-[10-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[10-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-[10-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid (CID 155397256) is (Z)-2-cyano-3-[10-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-[10-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-[10-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid is CCCCCCCCn1c2cc(/C=C(/C#N)C(=O)O)sc2c2sc(-c3ccc(N(c4ccc(-c5ccc(OCCCCCC)cc5)cc4)c4ccc(-c5ccc(OCCCCCC)cc5)cc4)cc3)cc21.
What is the InChIKey of (Z)-2-cyano-3-[10-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
The InChIKey is WESRPNIFVQLMPD-QKSGADNCSA-N. The full InChI is InChI=1S/C62H67N3O4S2/c1-4-7-10-13-14-15-38-64-57-42-56(41-50(44-63)62(66)67)70-60(57)61-58(64)43-59(71-61)49-22-32-53(33-23-49)65(51-28-18-45(19-29-51)47-24-34-54(35-25-47)68-39-16-11-8-5-2)52-30-20-46(21-31-52)48-26-36-55(37-27-48)69-40-17-12-9-6-3/h18-37,41-43H,4-17,38-40H2,1-3H3,(H,66,67)/b50-41-.
What are the key properties of (Z)-2-cyano-3-[10-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
(Z)-2-cyano-3-[10-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid has a molecular weight of 982.37 g/mol, XLogP of 18.66, 27 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[10-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-7-octyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid is sourced from PubChem (CID 155397256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).