(Z)-3-[5-[14-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-hexylthiophen-2-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-hexylthiophen-2-yl]-2-isocyanoprop-2-enenitrile

C56H66N6S5 — CID 140874360

IUPAC(Z)-3-[5-[14-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-hexylthiophen-2-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-hexylthiophen-2-yl]-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1sc(-c2cc3c(s2)c2sc4c5sc(-c6cc(CCCCCC)c(/C=C(\C#N)[N+]#[C-])s6)cc5n(CC(CC)CCCC)c4c2n3CC(CC)CCCC)cc1CCCCCC
InChIInChI=1S/C56H66N6S5/c1-9-15-19-21-25-39-27-47(63-45(39)29-41(33-57)59-7)49-31-43-53(65-49)55-51(61(43)35-37(13-5)23-17-11-3)52-56(67-55)54-44(62(52)36-38(14-6)24-18-12-4)32-50(66-54)48-28-40(26-22-20-16-10-2)46(64-48)30-42(34-58)60-8/h27-32,37-38H,9-26,35-36H2,1-6H3/b41-29-,42-30+
InChIKeyCYUMGAUYINRFOH-UHPXYXOESA-N
MW983.52 g/mol
LogP19.79
Rot. Bonds26

About (Z)-3-[5-[14-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-hexylthiophen-2-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-hexylthiophen-2-yl]-2-isocyanoprop-2-enenitrile

(Z)-3-[5-[14-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-hexylthiophen-2-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-hexylthiophen-2-yl]-2-isocyanoprop-2-enenitrile (PubChem CID 140874360) has the molecular formula C56H66N6S5 and a molecular weight of 983.52 g/mol. Its IUPAC name is (Z)-3-[5-[14-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-hexylthiophen-2-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-hexylthiophen-2-yl]-2-isocyanoprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[5-[14-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-hexylthiophen-2-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-hexylthiophen-2-yl]-2-isocyanoprop-2-enenitrile
PubChem CID140874360
Molecular FormulaC56H66N6S5
Molecular Weight983.52 g/mol
Exact Mass982.40
IUPAC Name(Z)-3-[5-[14-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-hexylthiophen-2-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-hexylthiophen-2-yl]-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1sc(-c2cc3c(s2)c2sc4c5sc(-c6cc(CCCCCC)c(/C=C(\C#N)[N+]#[C-])s6)cc5n(CC(CC)CCCC)c4c2n3CC(CC)CCCC)cc1CCCCCC
InChIInChI=1S/C56H66N6S5/c1-9-15-19-21-25-39-27-47(63-45(39)29-41(33-57)59-7)49-31-43-53(65-49)55-51(61(43)35-37(13-5)23-17-11-3)52-56(67-55)54-44(62(52)36-38(14-6)24-18-12-4)32-50(66-54)48-28-40(26-22-20-16-10-2)46(64-48)30-42(34-58)60-8/h27-32,37-38H,9-26,35-36H2,1-6H3/b41-29-,42-30+
InChIKeyCYUMGAUYINRFOH-UHPXYXOESA-N
XLogP19.79
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.52
LogP ≤ 519.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (Z)-3-[5-[14-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-hexylthiophen-2-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-hexylthiophen-2-yl]-2-isocyanoprop-2-enenitrile 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)-3-[5-[14-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-hexylthiophen-2-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-hexylthiophen-2-yl]-2-isocyanoprop-2-enenitrile?
The IUPAC name of (Z)-3-[5-[14-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-hexylthiophen-2-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-hexylthiophen-2-yl]-2-isocyanoprop-2-enenitrile (CID 140874360) is (Z)-3-[5-[14-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-hexylthiophen-2-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-hexylthiophen-2-yl]-2-isocyanoprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[5-[14-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-hexylthiophen-2-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-hexylthiophen-2-yl]-2-isocyanoprop-2-enenitrile?
The canonical SMILES for (Z)-3-[5-[14-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-hexylthiophen-2-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-hexylthiophen-2-yl]-2-isocyanoprop-2-enenitrile is [C-]#[N+]/C(C#N)=C\c1sc(-c2cc3c(s2)c2sc4c5sc(-c6cc(CCCCCC)c(/C=C(\C#N)[N+]#[C-])s6)cc5n(CC(CC)CCCC)c4c2n3CC(CC)CCCC)cc1CCCCCC.
What is the InChIKey of (Z)-3-[5-[14-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-hexylthiophen-2-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-hexylthiophen-2-yl]-2-isocyanoprop-2-enenitrile?
The InChIKey is CYUMGAUYINRFOH-UHPXYXOESA-N. The full InChI is InChI=1S/C56H66N6S5/c1-9-15-19-21-25-39-27-47(63-45(39)29-41(33-57)59-7)49-31-43-53(65-49)55-51(61(43)35-37(13-5)23-17-11-3)52-56(67-55)54-44(62(52)36-38(14-6)24-18-12-4)32-50(66-54)48-28-40(26-22-20-16-10-2)46(64-48)30-42(34-58)60-8/h27-32,37-38H,9-26,35-36H2,1-6H3/b41-29-,42-30+.
What are the key properties of (Z)-3-[5-[14-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-hexylthiophen-2-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-hexylthiophen-2-yl]-2-isocyanoprop-2-enenitrile?
(Z)-3-[5-[14-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-hexylthiophen-2-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-hexylthiophen-2-yl]-2-isocyanoprop-2-enenitrile has a molecular weight of 983.52 g/mol, XLogP of 19.79, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-[14-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-hexylthiophen-2-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-hexylthiophen-2-yl]-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 140874360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).