2-cyano-3-[10-[4-[4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]anilino]phenyl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid

C79H100N2O6S2 — CID 89428554

IUPAC2-cyano-3-[10-[4-[4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]anilino]phenyl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
SMILESCCCCCCOc1ccc(-c2ccc(N(c3ccc(-c4cc5c(s4)-c4sc(C=C(C#N)C(=O)O)cc4C5(CCCCCC)CCCCCC)cc3)c3ccc(-c4ccc(OCCCCCC)cc4OCCCCCC)cc3)cc2)c(OCCCCCC)c1
InChIInChI=1S/C79H100N2O6S2/c1-7-13-19-25-47-79(48-26-20-14-8-2)71-56-68(53-62(58-80)78(82)83)88-76(71)77-72(79)57-75(89-77)61-35-41-65(42-36-61)81(63-37-31-59(32-38-63)69-45-43-66(84-49-27-21-15-9-3)54-73(69)86-51-29-23-17-11-5)64-39-33-60(34-40-64)70-46-44-67(85-50-28-22-16-10-4)55-74(70)87-52-30-24-18-12-6/h31-46,53-57H,7-30,47-52H2,1-6H3,(H,82,83)
InChIKeyRKEXDGZTMUIEJE-UHFFFAOYSA-N
MW1237.81 g/mol
LogP24.32
Rot. Bonds42

About 2-cyano-3-[10-[4-[4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]anilino]phenyl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid

2-cyano-3-[10-[4-[4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]anilino]phenyl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid (PubChem CID 89428554) has the molecular formula C79H100N2O6S2 and a molecular weight of 1237.81 g/mol. Its IUPAC name is 2-cyano-3-[10-[4-[4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]anilino]phenyl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[10-[4-[4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]anilino]phenyl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
PubChem CID89428554
Molecular FormulaC79H100N2O6S2
Molecular Weight1237.81 g/mol
Exact Mass1236.70
IUPAC Name2-cyano-3-[10-[4-[4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]anilino]phenyl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
SMILESCCCCCCOc1ccc(-c2ccc(N(c3ccc(-c4cc5c(s4)-c4sc(C=C(C#N)C(=O)O)cc4C5(CCCCCC)CCCCCC)cc3)c3ccc(-c4ccc(OCCCCCC)cc4OCCCCCC)cc3)cc2)c(OCCCCCC)c1
InChIInChI=1S/C79H100N2O6S2/c1-7-13-19-25-47-79(48-26-20-14-8-2)71-56-68(53-62(58-80)78(82)83)88-76(71)77-72(79)57-75(89-77)61-35-41-65(42-36-61)81(63-37-31-59(32-38-63)69-45-43-66(84-49-27-21-15-9-3)54-73(69)86-51-29-23-17-11-5)64-39-33-60(34-40-64)70-46-44-67(85-50-28-22-16-10-4)55-74(70)87-52-30-24-18-12-6/h31-46,53-57H,7-30,47-52H2,1-6H3,(H,82,83)
InChIKeyRKEXDGZTMUIEJE-UHFFFAOYSA-N
XLogP24.32
TPSA101.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001237.81
LogP ≤ 524.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[10-[4-[4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]anilino]phenyl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[10-[4-[4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]anilino]phenyl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid (CID 89428554) is 2-cyano-3-[10-[4-[4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]anilino]phenyl]-7,7-dihexyl-3,11-dithiatricyclo[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 2-cyano-3-[10-[4-[4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]anilino]phenyl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[10-[4-[4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]anilino]phenyl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid is CCCCCCOc1ccc(-c2ccc(N(c3ccc(-c4cc5c(s4)-c4sc(C=C(C#N)C(=O)O)cc4C5(CCCCCC)CCCCCC)cc3)c3ccc(-c4ccc(OCCCCCC)cc4OCCCCCC)cc3)cc2)c(OCCCCCC)c1.
What is the InChIKey of 2-cyano-3-[10-[4-[4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]anilino]phenyl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
The InChIKey is RKEXDGZTMUIEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H100N2O6S2/c1-7-13-19-25-47-79(48-26-20-14-8-2)71-56-68(53-62(58-80)78(82)83)88-76(71)77-72(79)57-75(89-77)61-35-41-65(42-36-61)81(63-37-31-59(32-38-63)69-45-43-66(84-49-27-21-15-9-3)54-73(69)86-51-29-23-17-11-5)64-39-33-60(34-40-64)70-46-44-67(85-50-28-22-16-10-4)55-74(70)87-52-30-24-18-12-6/h31-46,53-57H,7-30,47-52H2,1-6H3,(H,82,83).
What are the key properties of 2-cyano-3-[10-[4-[4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]anilino]phenyl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
2-cyano-3-[10-[4-[4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]anilino]phenyl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid has a molecular weight of 1237.81 g/mol, XLogP of 24.32, 42 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[10-[4-[4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]anilino]phenyl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid is sourced from PubChem (CID 89428554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).