(Z)-3-[5-[10-[5-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid

C76H62N4O2S5 — CID 177430623

IUPAC(Z)-3-[5-[10-[5-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCc1cc(/C=C(/C#N)C(=O)O)sc1-c1cc2sc3cc(-c4sc(/C=C/c5ccc(N(c6ccc(-n7c8ccccc8c8ccccc87)cc6)c6ccc(-n7c8ccccc8c8ccccc87)cc6)cc5)cc4CCCCCC)sc3c2s1
InChIInChI=1S/C76H62N4O2S5/c1-3-5-7-9-19-50-43-58(83-72(50)68-46-70-74(86-68)75-71(85-70)47-69(87-75)73-51(20-10-8-6-4-2)44-59(84-73)45-52(48-77)76(81)82)42-31-49-29-32-53(33-30-49)78(54-34-38-56(39-35-54)79-64-25-15-11-21-60(64)61-22-12-16-26-65(61)79)55-36-40-57(41-37-55)80-66-27-17-13-23-62(66)63-24-14-18-28-67(63)80/h11-18,21-47H,3-10,19-20H2,1-2H3,(H,81,82)/b42-31+,52-45-
InChIKeySVKHMUJNBNIMJJ-JRAZORIRSA-N
MW1223.69 g/mol
LogP23.71
Rot. Bonds21

About (Z)-3-[5-[10-[5-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid

(Z)-3-[5-[10-[5-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 177430623) has the molecular formula C76H62N4O2S5 and a molecular weight of 1223.69 g/mol. Its IUPAC name is (Z)-3-[5-[10-[5-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[5-[10-[5-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
PubChem CID177430623
Molecular FormulaC76H62N4O2S5
Molecular Weight1223.69 g/mol
Exact Mass1222.35
IUPAC Name(Z)-3-[5-[10-[5-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCc1cc(/C=C(/C#N)C(=O)O)sc1-c1cc2sc3cc(-c4sc(/C=C/c5ccc(N(c6ccc(-n7c8ccccc8c8ccccc87)cc6)c6ccc(-n7c8ccccc8c8ccccc87)cc6)cc5)cc4CCCCCC)sc3c2s1
InChIInChI=1S/C76H62N4O2S5/c1-3-5-7-9-19-50-43-58(83-72(50)68-46-70-74(86-68)75-71(85-70)47-69(87-75)73-51(20-10-8-6-4-2)44-59(84-73)45-52(48-77)76(81)82)42-31-49-29-32-53(33-30-49)78(54-34-38-56(39-35-54)79-64-25-15-11-21-60(64)61-22-12-16-26-65(61)79)55-36-40-57(41-37-55)80-66-27-17-13-23-62(66)63-24-14-18-28-67(63)80/h11-18,21-47H,3-10,19-20H2,1-2H3,(H,81,82)/b42-31+,52-45-
InChIKeySVKHMUJNBNIMJJ-JRAZORIRSA-N
XLogP23.71
TPSA74.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001223.69
LogP ≤ 523.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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)-3-[5-[10-[5-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[10-[5-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-[5-[10-[5-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid (CID 177430623) is (Z)-3-[5-[10-[5-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[5-[10-[5-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-[5-[10-[5-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid is CCCCCCc1cc(/C=C(/C#N)C(=O)O)sc1-c1cc2sc3cc(-c4sc(/C=C/c5ccc(N(c6ccc(-n7c8ccccc8c8ccccc87)cc6)c6ccc(-n7c8ccccc8c8ccccc87)cc6)cc5)cc4CCCCCC)sc3c2s1.
What is the InChIKey of (Z)-3-[5-[10-[5-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is SVKHMUJNBNIMJJ-JRAZORIRSA-N. The full InChI is InChI=1S/C76H62N4O2S5/c1-3-5-7-9-19-50-43-58(83-72(50)68-46-70-74(86-68)75-71(85-70)47-69(87-75)73-51(20-10-8-6-4-2)44-59(84-73)45-52(48-77)76(81)82)42-31-49-29-32-53(33-30-49)78(54-34-38-56(39-35-54)79-64-25-15-11-21-60(64)61-22-12-16-26-65(61)79)55-36-40-57(41-37-55)80-66-27-17-13-23-62(66)63-24-14-18-28-67(63)80/h11-18,21-47H,3-10,19-20H2,1-2H3,(H,81,82)/b42-31+,52-45-.
What are the key properties of (Z)-3-[5-[10-[5-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?
(Z)-3-[5-[10-[5-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 1223.69 g/mol, XLogP of 23.71, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[10-[5-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 177430623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).