(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

C96H96N2O2S2 — CID 142705449

IUPAC(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
SMILESCCCCCCc1cc(-c2sc(/C=C(/C#N)C(=O)O)cc2CCCCCC)sc1-c1ccc(N(c2ccc3c(c2)C2(c4ccccc4-3)c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)c2ccc3c(c2)C2(c4ccccc4-3)c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)cc1
InChIInChI=1S/C96H96N2O2S2/c1-15-17-19-21-27-60-49-70(50-62(58-97)90(99)100)101-89(60)87-51-61(28-22-20-18-16-2)88(102-87)59-33-39-67(40-34-59)98(68-41-47-77-71-29-23-25-31-79(71)95(85(77)56-68)81-52-63(91(3,4)5)35-43-73(81)74-44-36-64(53-82(74)95)92(6,7)8)69-42-48-78-72-30-24-26-32-80(72)96(86(78)57-69)83-54-65(93(9,10)11)37-45-75(83)76-46-38-66(55-84(76)96)94(12,13)14/h23-26,29-57H,15-22,27-28H2,1-14H3,(H,99,100)/b62-50-
InChIKeyDUKXMZPGXAMDQX-BKTOOGIGSA-N
MW1373.97 g/mol
LogP26.73
Rot. Bonds17

About (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

(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 (PubChem CID 142705449) has the molecular formula C96H96N2O2S2 and a molecular weight of 1373.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142705449
Molecular FormulaC96H96N2O2S2
Molecular Weight1373.97 g/mol
Exact Mass1372.69
IUPAC Name(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
SMILESCCCCCCc1cc(-c2sc(/C=C(/C#N)C(=O)O)cc2CCCCCC)sc1-c1ccc(N(c2ccc3c(c2)C2(c4ccccc4-3)c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)c2ccc3c(c2)C2(c4ccccc4-3)c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)cc1
InChIInChI=1S/C96H96N2O2S2/c1-15-17-19-21-27-60-49-70(50-62(58-97)90(99)100)101-89(60)87-51-61(28-22-20-18-16-2)88(102-87)59-33-39-67(40-34-59)98(68-41-47-77-71-29-23-25-31-79(71)95(85(77)56-68)81-52-63(91(3,4)5)35-43-73(81)74-44-36-64(53-82(74)95)92(6,7)8)69-42-48-78-72-30-24-26-32-80(72)96(86(78)57-69)83-54-65(93(9,10)11)37-45-75(83)76-46-38-66(55-84(76)96)94(12,13)14/h23-26,29-57H,15-22,27-28H2,1-14H3,(H,99,100)/b62-50-
InChIKeyDUKXMZPGXAMDQX-BKTOOGIGSA-N
XLogP26.73
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001373.97
LogP ≤ 526.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[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 with MolForge

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Related Compounds

(E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 158034721
(Z)-2-cyano-3-[10-[5-(3,6-ditert-butylcarbazol-9-yl)-3-octylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 177400643
2-[2-[5-[5-[5-[5-[4-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethylfluoren-3-yl)amino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]ethenyl]-1,3-benzothiazole-6-carboxylic acid
CID 123884805
3-[5-[5-[4-[bis(9,9-ditert-butylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 76609697
(E)-2-cyano-3-[4-hexyl-5-[4-(1,2,3,4,5,6,7,8-octafluorocarbazol-9-yl)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 89196907
(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
3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 77386317
(E)-2-cyano-3-[4-(N-[4-[3-hexyl-5-[2-(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]prop-2-enoic acid
CID 102100552
3-[5-[7-[3,5-bis(N-naphthalen-2-ylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 76710131
(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
(Z)-2-cyano-3-[4-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-2-ethoxycarbonylthieno[2,3-c]thiophen-6-yl]prop-2-enoic acid
CID 177424882
(E)-2-cyano-3-[5-[5-[4-(N-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 139256010

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCc1cc(-c2sc(/C=C(/C#N)C(=O)O)cc2CCCCCC)sc1-c1ccc(N(c2ccc3c(c2)C2(c4ccccc4-3)c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)c2ccc3c(c2)C2(c4ccccc4-3)c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)cc1.
What is the InChIKey of (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?
The InChIKey is DUKXMZPGXAMDQX-BKTOOGIGSA-N. The full InChI is InChI=1S/C96H96N2O2S2/c1-15-17-19-21-27-60-49-70(50-62(58-97)90(99)100)101-89(60)87-51-61(28-22-20-18-16-2)88(102-87)59-33-39-67(40-34-59)98(68-41-47-77-71-29-23-25-31-79(71)95(85(77)56-68)81-52-63(91(3,4)5)35-43-73(81)74-44-36-64(53-82(74)95)92(6,7)8)69-42-48-78-72-30-24-26-32-80(72)96(86(78)57-69)83-54-65(93(9,10)11)37-45-75(83)76-46-38-66(55-84(76)96)94(12,13)14/h23-26,29-57H,15-22,27-28H2,1-14H3,(H,99,100)/b62-50-.
What are the key properties of (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?
(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 has a molecular weight of 1373.97 g/mol, XLogP of 26.73, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142705449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).