(E)-2,3-bis[4-[4-[6-(1H-benzo[cd]indol-2-ylideneamino)-3-pyridinyl]-N-[4-(1,3-thiazol-2-yl)phenyl]anilino]phenyl]-3-isocyanoprop-2-enenitrile

C78H48N12S2 — CID 156673440

IUPAC(E)-2,3-bis[4-[4-[6-(1H-benzo[cd]indol-2-ylideneamino)-3-pyridinyl]-N-[4-(1,3-thiazol-2-yl)phenyl]anilino]phenyl]-3-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(=C(/C#N)c1ccc(N(c2ccc(-c3ccc(/N=C4\Nc5cccc6cccc4c56)nc3)cc2)c2ccc(-c3nccs3)cc2)cc1)c1ccc(N(c2ccc(-c3ccc(/N=C4\Nc5cccc6cccc4c56)nc3)cc2)c2ccc(-c3nccs3)cc2)cc1
InChIInChI=1S/C78H48N12S2/c1-80-74(54-20-34-62(35-21-54)90(64-38-24-56(25-39-64)78-82-43-45-92-78)60-30-16-50(17-31-60)58-27-41-71(84-48-58)88-76-66-11-3-7-53-9-5-13-69(86-76)73(53)66)67(46-79)51-18-32-61(33-19-51)89(63-36-22-55(23-37-63)77-81-42-44-91-77)59-28-14-49(15-29-59)57-26-40-70(83-47-57)87-75-65-10-2-6-52-8-4-12-68(85-75)72(52)65/h2-45,47-48H,(H,83,85,87)(H,84,86,88)/b74-67-
InChIKeyVIGPPZPGBBVCLV-SMEABARDSA-N
MW1217.46 g/mol
LogP20.62
Rot. Bonds14

About (E)-2,3-bis[4-[4-[6-(1H-benzo[cd]indol-2-ylideneamino)-3-pyridinyl]-N-[4-(1,3-thiazol-2-yl)phenyl]anilino]phenyl]-3-isocyanoprop-2-enenitrile

(E)-2,3-bis[4-[4-[6-(1H-benzo[cd]indol-2-ylideneamino)-3-pyridinyl]-N-[4-(1,3-thiazol-2-yl)phenyl]anilino]phenyl]-3-isocyanoprop-2-enenitrile (PubChem CID 156673440) has the molecular formula C78H48N12S2 and a molecular weight of 1217.46 g/mol. Its IUPAC name is (E)-2,3-bis[4-[4-[6-(1H-benzo[cd]indol-2-ylideneamino)-3-pyridinyl]-N-[4-(1,3-thiazol-2-yl)phenyl]anilino]phenyl]-3-isocyanoprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2,3-bis[4-[4-[6-(1H-benzo[cd]indol-2-ylideneamino)-3-pyridinyl]-N-[4-(1,3-thiazol-2-yl)phenyl]anilino]phenyl]-3-isocyanoprop-2-enenitrile
PubChem CID156673440
Molecular FormulaC78H48N12S2
Molecular Weight1217.46 g/mol
Exact Mass1216.36
IUPAC Name(E)-2,3-bis[4-[4-[6-(1H-benzo[cd]indol-2-ylideneamino)-3-pyridinyl]-N-[4-(1,3-thiazol-2-yl)phenyl]anilino]phenyl]-3-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(=C(/C#N)c1ccc(N(c2ccc(-c3ccc(/N=C4\Nc5cccc6cccc4c56)nc3)cc2)c2ccc(-c3nccs3)cc2)cc1)c1ccc(N(c2ccc(-c3ccc(/N=C4\Nc5cccc6cccc4c56)nc3)cc2)c2ccc(-c3nccs3)cc2)cc1
InChIInChI=1S/C78H48N12S2/c1-80-74(54-20-34-62(35-21-54)90(64-38-24-56(25-39-64)78-82-43-45-92-78)60-30-16-50(17-31-60)58-27-41-71(84-48-58)88-76-66-11-3-7-53-9-5-13-69(86-76)73(53)66)67(46-79)51-18-32-61(33-19-51)89(63-36-22-55(23-37-63)77-81-42-44-91-77)59-28-14-49(15-29-59)57-26-40-70(83-47-57)87-75-65-10-2-6-52-8-4-12-68(85-75)72(52)65/h2-45,47-48H,(H,83,85,87)(H,84,86,88)/b74-67-
InChIKeyVIGPPZPGBBVCLV-SMEABARDSA-N
XLogP20.62
TPSA134.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001217.46
LogP ≤ 520.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-2,3-bis[4-[4-[6-[[6-(2-fluorophenyl)-1H-benzo[cd]indol-2-ylidene]amino]-3-pyridinyl]-N-(4-methylsulfanylphenyl)anilino]-3-methylphenyl]but-2-enedinitrile
CID 156260799
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CID 158927936
5-[[3-Cyano-5-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-4-(1,3-thiazol-2-yl)thiophen-2-yl]diazenyl]-4-methyl-2,6-bis(4-methylanilino)pyridine-3-carbonitrile
CID 57721862
2-(22-Pyridin-2-yl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole
CID 90249785
8-Pyridin-2-yl-22-(6-thieno[3,2-b]thiophen-5-ylnaphthalen-2-yl)-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1,3,5,9(18),10,12(17),14,16(21),19-nonaene
CID 90250071
1-[4-[7-[3-([1]Benzothiolo[2,3-b]pyridin-3-yl)phenyl]triphenylen-2-yl]phenyl]-3-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine
CID 90834396
5-[[3-cyano-5-[(4,8-dimethylnaphthalen-2-yl)diazenyl]-4-(1,3-thiazol-2-yl)thiophen-2-yl]diazenyl]-4-methyl-2,6-bis(4-methylanilino)pyridine-3-carbonitrile;N-[4-[2-[[5-cyano-4-methyl-2,6-bis(4-methylanilino)-3-pyridinyl]diazenyl]-5-[(5,7-dimethylnaphthalen-2-yl)diazenyl]-1,3-thiazol-4-yl]phenyl]acetamide
CID 91192797
5-(9-Phenylcarbazol-1-yl)-2-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-3-yl]-1,3-thiazole
CID 129063059
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CID 137262039
N-methylmethanamine;2-[3-[1-methyl-8-[8-methyl-9-phenyl-6-[4-(1,3-thiazol-2-yl)-3-pyridinyl]carbazol-1-yl]-9-phenylcarbazol-3-yl]-4-pyridinyl]-1,3-thiazole
CID 144423616
5-(4,5-dihydro-1H-imidazol-2-yl)-4-[9-[3-[5-[8-[5-(4,5-dihydro-1H-imidazol-2-yl)-1,3-thiazol-4-yl]pyrido[2,3-b]indol-9-yl]-2-methylphenyl]-4-methylphenyl]pyrido[2,3-b]indol-8-yl]-1,3-thiazole;ethane
CID 144837106
2-[6-(1,3-Benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole
CID 155366244

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-bis[4-[4-[6-(1H-benzo[cd]indol-2-ylideneamino)-3-pyridinyl]-N-[4-(1,3-thiazol-2-yl)phenyl]anilino]phenyl]-3-isocyanoprop-2-enenitrile?
The IUPAC name of (E)-2,3-bis[4-[4-[6-(1H-benzo[cd]indol-2-ylideneamino)-3-pyridinyl]-N-[4-(1,3-thiazol-2-yl)phenyl]anilino]phenyl]-3-isocyanoprop-2-enenitrile (CID 156673440) is (E)-2,3-bis[4-[4-[6-(1H-benzo[cd]indol-2-ylideneamino)-3-pyridinyl]-N-[4-(1,3-thiazol-2-yl)phenyl]anilino]phenyl]-3-isocyanoprop-2-enenitrile.
What is the SMILES notation for (E)-2,3-bis[4-[4-[6-(1H-benzo[cd]indol-2-ylideneamino)-3-pyridinyl]-N-[4-(1,3-thiazol-2-yl)phenyl]anilino]phenyl]-3-isocyanoprop-2-enenitrile?
The canonical SMILES for (E)-2,3-bis[4-[4-[6-(1H-benzo[cd]indol-2-ylideneamino)-3-pyridinyl]-N-[4-(1,3-thiazol-2-yl)phenyl]anilino]phenyl]-3-isocyanoprop-2-enenitrile is [C-]#[N+]/C(=C(/C#N)c1ccc(N(c2ccc(-c3ccc(/N=C4\Nc5cccc6cccc4c56)nc3)cc2)c2ccc(-c3nccs3)cc2)cc1)c1ccc(N(c2ccc(-c3ccc(/N=C4\Nc5cccc6cccc4c56)nc3)cc2)c2ccc(-c3nccs3)cc2)cc1.
What is the InChIKey of (E)-2,3-bis[4-[4-[6-(1H-benzo[cd]indol-2-ylideneamino)-3-pyridinyl]-N-[4-(1,3-thiazol-2-yl)phenyl]anilino]phenyl]-3-isocyanoprop-2-enenitrile?
The InChIKey is VIGPPZPGBBVCLV-SMEABARDSA-N. The full InChI is InChI=1S/C78H48N12S2/c1-80-74(54-20-34-62(35-21-54)90(64-38-24-56(25-39-64)78-82-43-45-92-78)60-30-16-50(17-31-60)58-27-41-71(84-48-58)88-76-66-11-3-7-53-9-5-13-69(86-76)73(53)66)67(46-79)51-18-32-61(33-19-51)89(63-36-22-55(23-37-63)77-81-42-44-91-77)59-28-14-49(15-29-59)57-26-40-70(83-47-57)87-75-65-10-2-6-52-8-4-12-68(85-75)72(52)65/h2-45,47-48H,(H,83,85,87)(H,84,86,88)/b74-67-.
What are the key properties of (E)-2,3-bis[4-[4-[6-(1H-benzo[cd]indol-2-ylideneamino)-3-pyridinyl]-N-[4-(1,3-thiazol-2-yl)phenyl]anilino]phenyl]-3-isocyanoprop-2-enenitrile?
(E)-2,3-bis[4-[4-[6-(1H-benzo[cd]indol-2-ylideneamino)-3-pyridinyl]-N-[4-(1,3-thiazol-2-yl)phenyl]anilino]phenyl]-3-isocyanoprop-2-enenitrile has a molecular weight of 1217.46 g/mol, XLogP of 20.62, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-bis[4-[4-[6-(1H-benzo[cd]indol-2-ylideneamino)-3-pyridinyl]-N-[4-(1,3-thiazol-2-yl)phenyl]anilino]phenyl]-3-isocyanoprop-2-enenitrile is sourced from PubChem (CID 156673440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).