(Z)-2-isocyano-3-[4-[3-octyl-5-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]thiophen-2-yl]phenyl]prop-2-enoic acid;(Z)-2-isocyano-3-[4-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]phenyl]prop-2-enoic acid

C104H98N8O6S3 — CID 162105402

IUPAC(Z)-2-isocyano-3-[4-[3-octyl-5-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]thiophen-2-yl]phenyl]prop-2-enoic acid;(Z)-2-isocyano-3-[4-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]phenyl]prop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1ccc(-c2ccc(-c3cc(CCCCCCCC)c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)c3nonc23)cc1)C(=O)O.[C-]#[N+]/C(=C\c1ccc(-c2sc(-c3ccc(-c4cc(CCCCCCCC)c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)s4)c4nonc34)cc2CCCCCCCC)cc1)C(=O)O
InChIInChI=1S/C58H58N4O3S2.C46H40N4O3S/c1-4-6-8-10-12-16-22-44-39-52(66-56(44)42-30-28-41(29-31-42)38-51(59-3)58(63)64)49-36-37-50(55-54(49)60-65-61-55)53-40-45(23-17-13-11-9-7-5-2)57(67-53)43-32-34-48(35-33-43)62(46-24-18-14-19-25-46)47-26-20-15-21-27-47;1-3-4-5-6-7-10-15-35-31-42(40-29-28-39(43-44(40)49-53-48-43)33-22-20-32(21-23-33)30-41(47-2)46(51)52)54-45(35)34-24-26-38(27-25-34)50(36-16-11-8-12-17-36)37-18-13-9-14-19-37/h14-15,18-21,24-40H,4-13,16-17,22-23H2,1-2H3,(H,63,64);8-9,11-14,16-31H,3-7,10,15H2,1H3,(H,51,52)/b51-38-;41-30-
InChIKeyZFLCRIFBKCJVDC-PGXAIUDWSA-N
MW1652.18 g/mol
LogP30.64
Rot. Bonds38

About (Z)-2-isocyano-3-[4-[3-octyl-5-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]thiophen-2-yl]phenyl]prop-2-enoic acid;(Z)-2-isocyano-3-[4-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]phenyl]prop-2-enoic acid

(Z)-2-isocyano-3-[4-[3-octyl-5-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]thiophen-2-yl]phenyl]prop-2-enoic acid;(Z)-2-isocyano-3-[4-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]phenyl]prop-2-enoic acid (PubChem CID 162105402) has the molecular formula C104H98N8O6S3 and a molecular weight of 1652.18 g/mol. Its IUPAC name is (Z)-2-isocyano-3-[4-[3-octyl-5-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]thiophen-2-yl]phenyl]prop-2-enoic acid;(Z)-2-isocyano-3-[4-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-isocyano-3-[4-[3-octyl-5-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]thiophen-2-yl]phenyl]prop-2-enoic acid;(Z)-2-isocyano-3-[4-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]phenyl]prop-2-enoic acid
PubChem CID162105402
Molecular FormulaC104H98N8O6S3
Molecular Weight1652.18 g/mol
Exact Mass1650.68
IUPAC Name(Z)-2-isocyano-3-[4-[3-octyl-5-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]thiophen-2-yl]phenyl]prop-2-enoic acid;(Z)-2-isocyano-3-[4-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]phenyl]prop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1ccc(-c2ccc(-c3cc(CCCCCCCC)c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)c3nonc23)cc1)C(=O)O.[C-]#[N+]/C(=C\c1ccc(-c2sc(-c3ccc(-c4cc(CCCCCCCC)c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)s4)c4nonc34)cc2CCCCCCCC)cc1)C(=O)O
InChIInChI=1S/C58H58N4O3S2.C46H40N4O3S/c1-4-6-8-10-12-16-22-44-39-52(66-56(44)42-30-28-41(29-31-42)38-51(59-3)58(63)64)49-36-37-50(55-54(49)60-65-61-55)53-40-45(23-17-13-11-9-7-5-2)57(67-53)43-32-34-48(35-33-43)62(46-24-18-14-19-25-46)47-26-20-15-21-27-47;1-3-4-5-6-7-10-15-35-31-42(40-29-28-39(43-44(40)49-53-48-43)33-22-20-32(21-23-33)30-41(47-2)46(51)52)54-45(35)34-24-26-38(27-25-34)50(36-16-11-8-12-17-36)37-18-13-9-14-19-37/h14-15,18-21,24-40H,4-13,16-17,22-23H2,1-2H3,(H,63,64);8-9,11-14,16-31H,3-7,10,15H2,1H3,(H,51,52)/b51-38-;41-30-
InChIKeyZFLCRIFBKCJVDC-PGXAIUDWSA-N
XLogP30.64
TPSA167.64 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds38
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001652.18
LogP ≤ 530.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (Z)-2-isocyano-3-[4-[3-octyl-5-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]thiophen-2-yl]phenyl]prop-2-enoic acid;(Z)-2-isocyano-3-[4-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

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CID 102100552
(Z)-2-cyano-3-[6-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-pyridinyl]prop-2-enoic acid
CID 177469835
(E)-3-[4-(N-[4-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]-4-dodecylanilino)phenyl]phenyl]-4-dodecylanilino)phenyl]-2-cyanoprop-2-enoic acid
CID 59858655
5-[3-hexyl-5-[2-[4-hexyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 71613487
(E)-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 160615406
(Z)-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 123436309
(Z)-2-isocyano-3-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)-N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenyl]prop-2-enoic acid
CID 58660323
(Z)-2-cyano-3-[10-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzoxadiazol-4-yl]-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 177464744
(Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexyl-9,9-dimethylacridin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 58419440
(Z)-2-isocyano-3-[5-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 59685468
(Z)-3-[5-[5-[4-[bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)amino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 142705449
3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-[2-[4-(diethylamino)phenyl]ethenyl]phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid
CID 76636393

Frequently Asked Questions

What is the IUPAC name of (Z)-2-isocyano-3-[4-[3-octyl-5-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]thiophen-2-yl]phenyl]prop-2-enoic acid;(Z)-2-isocyano-3-[4-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-2-isocyano-3-[4-[3-octyl-5-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]thiophen-2-yl]phenyl]prop-2-enoic acid;(Z)-2-isocyano-3-[4-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]phenyl]prop-2-enoic acid (CID 162105402) is (Z)-2-isocyano-3-[4-[3-octyl-5-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]thiophen-2-yl]phenyl]prop-2-enoic acid;(Z)-2-isocyano-3-[4-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-isocyano-3-[4-[3-octyl-5-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]thiophen-2-yl]phenyl]prop-2-enoic acid;(Z)-2-isocyano-3-[4-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-isocyano-3-[4-[3-octyl-5-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]thiophen-2-yl]phenyl]prop-2-enoic acid;(Z)-2-isocyano-3-[4-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]phenyl]prop-2-enoic acid is [C-]#[N+]/C(=C\c1ccc(-c2ccc(-c3cc(CCCCCCCC)c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)c3nonc23)cc1)C(=O)O.[C-]#[N+]/C(=C\c1ccc(-c2sc(-c3ccc(-c4cc(CCCCCCCC)c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)s4)c4nonc34)cc2CCCCCCCC)cc1)C(=O)O.
What is the InChIKey of (Z)-2-isocyano-3-[4-[3-octyl-5-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]thiophen-2-yl]phenyl]prop-2-enoic acid;(Z)-2-isocyano-3-[4-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]phenyl]prop-2-enoic acid?
The InChIKey is ZFLCRIFBKCJVDC-PGXAIUDWSA-N. The full InChI is InChI=1S/C58H58N4O3S2.C46H40N4O3S/c1-4-6-8-10-12-16-22-44-39-52(66-56(44)42-30-28-41(29-31-42)38-51(59-3)58(63)64)49-36-37-50(55-54(49)60-65-61-55)53-40-45(23-17-13-11-9-7-5-2)57(67-53)43-32-34-48(35-33-43)62(46-24-18-14-19-25-46)47-26-20-15-21-27-47;1-3-4-5-6-7-10-15-35-31-42(40-29-28-39(43-44(40)49-53-48-43)33-22-20-32(21-23-33)30-41(47-2)46(51)52)54-45(35)34-24-26-38(27-25-34)50(36-16-11-8-12-17-36)37-18-13-9-14-19-37/h14-15,18-21,24-40H,4-13,16-17,22-23H2,1-2H3,(H,63,64);8-9,11-14,16-31H,3-7,10,15H2,1H3,(H,51,52)/b51-38-;41-30-.
What are the key properties of (Z)-2-isocyano-3-[4-[3-octyl-5-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]thiophen-2-yl]phenyl]prop-2-enoic acid;(Z)-2-isocyano-3-[4-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]phenyl]prop-2-enoic acid?
(Z)-2-isocyano-3-[4-[3-octyl-5-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]thiophen-2-yl]phenyl]prop-2-enoic acid;(Z)-2-isocyano-3-[4-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]phenyl]prop-2-enoic acid has a molecular weight of 1652.18 g/mol, XLogP of 30.64, 38 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-isocyano-3-[4-[3-octyl-5-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]thiophen-2-yl]phenyl]prop-2-enoic acid;(Z)-2-isocyano-3-[4-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 162105402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).