(E)-3-[5-[7-[4-[4-[2,2-bis[4-(2,4-dihexoxyphenyl)phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-diphenylthieno[3,4-b]pyrazin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid

C93H96N4O6S2 — CID 132511598

IUPAC(E)-3-[5-[7-[4-[4-[2,2-bis[4-(2,4-dihexoxyphenyl)phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-diphenylthieno[3,4-b]pyrazin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCOc1ccc(-c2ccc(C(=Cc3ccc(N4c5ccc(-c6sc(-c7ccc(/C=C(\C#N)C(=O)O)s7)c7nc(-c8ccccc8)c(-c8ccccc8)nc67)cc5C5CCCC54)cc3)c3ccc(-c4ccc(OCCCCCC)cc4OCCCCCC)cc3)cc2)c(OCCCCCC)c1
InChIInChI=1S/C93H96N4O6S2/c1-5-9-13-23-54-100-74-47-50-77(84(61-74)102-56-25-15-11-7-3)65-36-40-67(41-37-65)80(68-42-38-66(39-43-68)78-51-48-75(101-55-24-14-10-6-2)62-85(78)103-57-26-16-12-8-4)58-64-34-45-73(46-35-64)97-82-33-27-32-79(82)81-60-71(44-52-83(81)97)91-89-90(92(105-91)86-53-49-76(104-86)59-72(63-94)93(98)99)96-88(70-30-21-18-22-31-70)87(95-89)69-28-19-17-20-29-69/h17-22,28-31,34-53,58-62,79,82H,5-16,23-27,32-33,54-57H2,1-4H3,(H,98,99)/b72-59+
InChIKeyMWHYDXMGMZGAAI-BPOSMFLQSA-N
MW1429.95 g/mol
LogP25.96
Rot. Bonds36

About (E)-3-[5-[7-[4-[4-[2,2-bis[4-(2,4-dihexoxyphenyl)phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-diphenylthieno[3,4-b]pyrazin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid

(E)-3-[5-[7-[4-[4-[2,2-bis[4-(2,4-dihexoxyphenyl)phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-diphenylthieno[3,4-b]pyrazin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 132511598) has the molecular formula C93H96N4O6S2 and a molecular weight of 1429.95 g/mol. Its IUPAC name is (E)-3-[5-[7-[4-[4-[2,2-bis[4-(2,4-dihexoxyphenyl)phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-diphenylthieno[3,4-b]pyrazin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[7-[4-[4-[2,2-bis[4-(2,4-dihexoxyphenyl)phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-diphenylthieno[3,4-b]pyrazin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
PubChem CID132511598
Molecular FormulaC93H96N4O6S2
Molecular Weight1429.95 g/mol
Exact Mass1428.68
IUPAC Name(E)-3-[5-[7-[4-[4-[2,2-bis[4-(2,4-dihexoxyphenyl)phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-diphenylthieno[3,4-b]pyrazin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCOc1ccc(-c2ccc(C(=Cc3ccc(N4c5ccc(-c6sc(-c7ccc(/C=C(\C#N)C(=O)O)s7)c7nc(-c8ccccc8)c(-c8ccccc8)nc67)cc5C5CCCC54)cc3)c3ccc(-c4ccc(OCCCCCC)cc4OCCCCCC)cc3)cc2)c(OCCCCCC)c1
InChIInChI=1S/C93H96N4O6S2/c1-5-9-13-23-54-100-74-47-50-77(84(61-74)102-56-25-15-11-7-3)65-36-40-67(41-37-65)80(68-42-38-66(39-43-68)78-51-48-75(101-55-24-14-10-6-2)62-85(78)103-57-26-16-12-8-4)58-64-34-45-73(46-35-64)97-82-33-27-32-79(82)81-60-71(44-52-83(81)97)91-89-90(92(105-91)86-53-49-76(104-86)59-72(63-94)93(98)99)96-88(70-30-21-18-22-31-70)87(95-89)69-28-19-17-20-29-69/h17-22,28-31,34-53,58-62,79,82H,5-16,23-27,32-33,54-57H2,1-4H3,(H,98,99)/b72-59+
InChIKeyMWHYDXMGMZGAAI-BPOSMFLQSA-N
XLogP25.96
TPSA127.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds36
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001429.95
LogP ≤ 525.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (E)-3-[5-[7-[4-[4-[2,2-bis[4-(2,4-dihexoxyphenyl)phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-diphenylthieno[3,4-b]pyrazin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[7-[4-[4-[2,2-bis[4-(2,4-dihexoxyphenyl)phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-diphenylthieno[3,4-b]pyrazin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[5-[7-[4-[4-[2,2-bis[4-(2,4-dihexoxyphenyl)phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-diphenylthieno[3,4-b]pyrazin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (CID 132511598) is (E)-3-[5-[7-[4-[4-[2,2-bis[4-(2,4-dihexoxyphenyl)phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-diphenylthieno[3,4-b]pyrazin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[7-[4-[4-[2,2-bis[4-(2,4-dihexoxyphenyl)phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-diphenylthieno[3,4-b]pyrazin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[7-[4-[4-[2,2-bis[4-(2,4-dihexoxyphenyl)phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-diphenylthieno[3,4-b]pyrazin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is CCCCCCOc1ccc(-c2ccc(C(=Cc3ccc(N4c5ccc(-c6sc(-c7ccc(/C=C(\C#N)C(=O)O)s7)c7nc(-c8ccccc8)c(-c8ccccc8)nc67)cc5C5CCCC54)cc3)c3ccc(-c4ccc(OCCCCCC)cc4OCCCCCC)cc3)cc2)c(OCCCCCC)c1.
What is the InChIKey of (E)-3-[5-[7-[4-[4-[2,2-bis[4-(2,4-dihexoxyphenyl)phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-diphenylthieno[3,4-b]pyrazin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is MWHYDXMGMZGAAI-BPOSMFLQSA-N. The full InChI is InChI=1S/C93H96N4O6S2/c1-5-9-13-23-54-100-74-47-50-77(84(61-74)102-56-25-15-11-7-3)65-36-40-67(41-37-65)80(68-42-38-66(39-43-68)78-51-48-75(101-55-24-14-10-6-2)62-85(78)103-57-26-16-12-8-4)58-64-34-45-73(46-35-64)97-82-33-27-32-79(82)81-60-71(44-52-83(81)97)91-89-90(92(105-91)86-53-49-76(104-86)59-72(63-94)93(98)99)96-88(70-30-21-18-22-31-70)87(95-89)69-28-19-17-20-29-69/h17-22,28-31,34-53,58-62,79,82H,5-16,23-27,32-33,54-57H2,1-4H3,(H,98,99)/b72-59+.
What are the key properties of (E)-3-[5-[7-[4-[4-[2,2-bis[4-(2,4-dihexoxyphenyl)phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-diphenylthieno[3,4-b]pyrazin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
(E)-3-[5-[7-[4-[4-[2,2-bis[4-(2,4-dihexoxyphenyl)phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-diphenylthieno[3,4-b]pyrazin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 1429.95 g/mol, XLogP of 25.96, 36 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[7-[4-[4-[2,2-bis[4-(2,4-dihexoxyphenyl)phenyl]ethenyl]phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]-2,3-diphenylthieno[3,4-b]pyrazin-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 132511598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).