(Z)-3-[5-[5-(4-carbazol-9-ylphenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid

C42H42N2O2S2 — CID 71022468

IUPAC(Z)-3-[5-[5-(4-carbazol-9-ylphenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCc1cc(-c2sc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2CCCCCC)sc1/C=C(/C#N)C(=O)O
InChIInChI=1S/C42H42N2O2S2/c1-3-5-7-9-15-30-25-40(47-39(30)27-32(28-43)42(45)46)41-31(16-10-8-6-4-2)26-38(48-41)29-21-23-33(24-22-29)44-36-19-13-11-17-34(36)35-18-12-14-20-37(35)44/h11-14,17-27H,3-10,15-16H2,1-2H3,(H,45,46)/b32-27-
InChIKeyJNLRHAWUAIQYQQ-MXNGAVTRSA-N
MW670.94 g/mol
LogP12.48
Rot. Bonds15

About (Z)-3-[5-[5-(4-carbazol-9-ylphenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid

(Z)-3-[5-[5-(4-carbazol-9-ylphenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 71022468) has the molecular formula C42H42N2O2S2 and a molecular weight of 670.94 g/mol. Its IUPAC name is (Z)-3-[5-[5-(4-carbazol-9-ylphenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[5-[5-(4-carbazol-9-ylphenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
PubChem CID71022468
Molecular FormulaC42H42N2O2S2
Molecular Weight670.94 g/mol
Exact Mass670.27
IUPAC Name(Z)-3-[5-[5-(4-carbazol-9-ylphenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCc1cc(-c2sc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2CCCCCC)sc1/C=C(/C#N)C(=O)O
InChIInChI=1S/C42H42N2O2S2/c1-3-5-7-9-15-30-25-40(47-39(30)27-32(28-43)42(45)46)41-31(16-10-8-6-4-2)26-38(48-41)29-21-23-33(24-22-29)44-36-19-13-11-17-34(36)35-18-12-14-20-37(35)44/h11-14,17-27H,3-10,15-16H2,1-2H3,(H,45,46)/b32-27-
InChIKeyJNLRHAWUAIQYQQ-MXNGAVTRSA-N
XLogP12.48
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.94
LogP ≤ 512.48
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'}

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Related Compounds

(E)-3-[5-[7-tert-butyl-10-[4-(dimethylamino)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 145985304
(Z)-2-cyano-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]prop-2-enoic acid
CID 71310872
(E)-3-[5-[7-tert-butyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 145982532
MK-2 Dye
CID 71528224
2-Cyano-3-[5-(9-ethyl-9h-carbazol-3-yl)thiophen-2-yl]acrylic acid
CID 72385194
(Z)-3-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-(9-phenylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid
CID 59403689
(E)-2-cyano-3-[3-hexyl-5-[4-(1,2,3,4,5,6,7,8-octafluorocarbazol-9-yl)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 89196861
(Z)-2-cyano-3-[4-hexyl-5-[4-hexyl-5-[4-(1,2,3,4,5,6,7,8-octafluoro-3,4-dihydrocarbazol-9-yl)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 89196899
(Z)-2-cyano-3-[3-hexyl-5-[3-hexyl-5-[4-(1,2,3,4,5,6,7,8-octafluoro-3,4-dihydrocarbazol-9-yl)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 89196900
(E)-2-cyano-3-[5-[4-(1,2,3,4,5,6,7,8-octafluorocarbazol-9-yl)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 89196906
(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
Sensidizer RK1
CID 89567440

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[5-(4-carbazol-9-ylphenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-[5-[5-(4-carbazol-9-ylphenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid (CID 71022468) is (Z)-3-[5-[5-(4-carbazol-9-ylphenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[5-[5-(4-carbazol-9-ylphenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-[5-[5-(4-carbazol-9-ylphenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid is CCCCCCc1cc(-c2sc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2CCCCCC)sc1/C=C(/C#N)C(=O)O.
What is the InChIKey of (Z)-3-[5-[5-(4-carbazol-9-ylphenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is JNLRHAWUAIQYQQ-MXNGAVTRSA-N. The full InChI is InChI=1S/C42H42N2O2S2/c1-3-5-7-9-15-30-25-40(47-39(30)27-32(28-43)42(45)46)41-31(16-10-8-6-4-2)26-38(48-41)29-21-23-33(24-22-29)44-36-19-13-11-17-34(36)35-18-12-14-20-37(35)44/h11-14,17-27H,3-10,15-16H2,1-2H3,(H,45,46)/b32-27-.
What are the key properties of (Z)-3-[5-[5-(4-carbazol-9-ylphenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid?
(Z)-3-[5-[5-(4-carbazol-9-ylphenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 670.94 g/mol, XLogP of 12.48, 15 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-carbazol-9-ylphenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 71022468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).