(E)-[4-hexyl-5-[4-hexyl-5-[4-(1,2,3,4,5,6,7,8-octafluorocarbazol-9-yl)phenyl]thiophen-2-yl]thiophen-2-yl]methylidenecarbamic acid

C40H34F8N2O2S2 — CID 143793434

IUPAC(E)-[4-hexyl-5-[4-hexyl-5-[4-(1,2,3,4,5,6,7,8-octafluorocarbazol-9-yl)phenyl]thiophen-2-yl]thiophen-2-yl]methylidenecarbamic acid
SMILESCCCCCCc1cc(-c2sc(/C=N/C(=O)O)cc2CCCCCC)sc1-c1ccc(-n2c3c(F)c(F)c(F)c(F)c3c3c(F)c(F)c(F)c(F)c32)cc1
InChIInChI=1S/C40H34F8N2O2S2/c1-3-5-7-9-11-21-17-24(19-49-40(51)52)53-39(21)25-18-22(12-10-8-6-4-2)38(54-25)20-13-15-23(16-14-20)50-36-26(28(41)30(43)32(45)34(36)47)27-29(42)31(44)33(46)35(48)37(27)50/h13-19H,3-12H2,1-2H3,(H,51,52)/b49-19+
InChIKeyCCMJQIRGAYOLSC-CBRJURKLSA-N
MW790.84 g/mol
LogP13.70
Rot. Bonds14

About (E)-[4-hexyl-5-[4-hexyl-5-[4-(1,2,3,4,5,6,7,8-octafluorocarbazol-9-yl)phenyl]thiophen-2-yl]thiophen-2-yl]methylidenecarbamic acid

(E)-[4-hexyl-5-[4-hexyl-5-[4-(1,2,3,4,5,6,7,8-octafluorocarbazol-9-yl)phenyl]thiophen-2-yl]thiophen-2-yl]methylidenecarbamic acid (PubChem CID 143793434) has the molecular formula C40H34F8N2O2S2 and a molecular weight of 790.84 g/mol. Its IUPAC name is (E)-[4-hexyl-5-[4-hexyl-5-[4-(1,2,3,4,5,6,7,8-octafluorocarbazol-9-yl)phenyl]thiophen-2-yl]thiophen-2-yl]methylidenecarbamic acid.

Molecular Properties

Compound Name(E)-[4-hexyl-5-[4-hexyl-5-[4-(1,2,3,4,5,6,7,8-octafluorocarbazol-9-yl)phenyl]thiophen-2-yl]thiophen-2-yl]methylidenecarbamic acid
PubChem CID143793434
Molecular FormulaC40H34F8N2O2S2
Molecular Weight790.84 g/mol
Exact Mass790.19
IUPAC Name(E)-[4-hexyl-5-[4-hexyl-5-[4-(1,2,3,4,5,6,7,8-octafluorocarbazol-9-yl)phenyl]thiophen-2-yl]thiophen-2-yl]methylidenecarbamic acid
SMILESCCCCCCc1cc(-c2sc(/C=N/C(=O)O)cc2CCCCCC)sc1-c1ccc(-n2c3c(F)c(F)c(F)c(F)c3c3c(F)c(F)c(F)c(F)c32)cc1
InChIInChI=1S/C40H34F8N2O2S2/c1-3-5-7-9-11-21-17-24(19-49-40(51)52)53-39(21)25-18-22(12-10-8-6-4-2)38(54-25)20-13-15-23(16-14-20)50-36-26(28(41)30(43)32(45)34(36)47)27-29(42)31(44)33(46)35(48)37(27)50/h13-19H,3-12H2,1-2H3,(H,51,52)/b49-19+
InChIKeyCCMJQIRGAYOLSC-CBRJURKLSA-N
XLogP13.70
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.84
LogP ≤ 513.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (E)-[4-hexyl-5-[4-hexyl-5-[4-(1,2,3,4,5,6,7,8-octafluorocarbazol-9-yl)phenyl]thiophen-2-yl]thiophen-2-yl]methylidenecarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
2-[5-(3-fluorophenyl)-4-hexylthiophen-2-yl]-5-[5-[5-(3-fluorophenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophene
CID 58090528
3-hexyl-2-[5-[5-[4-hexyl-5-[4-hexyl-5-[5-[5-(4-hexyl-5-phenylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene
CID 59515125
(Z)-3-[5-[5-(4-carbazol-9-ylphenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 71022468
4-[4-butyl-5-(4-formylphenyl)thiophen-2-yl]benzaldehyde
CID 141406317
2-[[5-[5-[2-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-5,10-dihexylindolo[3,2-b]indol-7-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]indene-1,3-dione
CID 132562535
5-[5-[5-[5-[5-(5-carboxythiophen-2-yl)thiophen-2-yl]-4-decylthiophen-2-yl]-3-decylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid
CID 100913776
4-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]aniline
CID 142697064
S-[5-[5-[5-(5-formyl-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl] ethanethioate
CID 101025709
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
octyl (E)-2-cyano-3-[5-[5-[5-[5-[5-[5-[5-[(E)-2-cyano-3-octoxy-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate
CID 102229301
3-hexyl-5-phenyl-2-thiophen-2-ylthiophene
CID 132551010

Frequently Asked Questions

What is the IUPAC name of (E)-[4-hexyl-5-[4-hexyl-5-[4-(1,2,3,4,5,6,7,8-octafluorocarbazol-9-yl)phenyl]thiophen-2-yl]thiophen-2-yl]methylidenecarbamic acid?
The IUPAC name of (E)-[4-hexyl-5-[4-hexyl-5-[4-(1,2,3,4,5,6,7,8-octafluorocarbazol-9-yl)phenyl]thiophen-2-yl]thiophen-2-yl]methylidenecarbamic acid (CID 143793434) is (E)-[4-hexyl-5-[4-hexyl-5-[4-(1,2,3,4,5,6,7,8-octafluorocarbazol-9-yl)phenyl]thiophen-2-yl]thiophen-2-yl]methylidenecarbamic acid.
What is the SMILES notation for (E)-[4-hexyl-5-[4-hexyl-5-[4-(1,2,3,4,5,6,7,8-octafluorocarbazol-9-yl)phenyl]thiophen-2-yl]thiophen-2-yl]methylidenecarbamic acid?
The canonical SMILES for (E)-[4-hexyl-5-[4-hexyl-5-[4-(1,2,3,4,5,6,7,8-octafluorocarbazol-9-yl)phenyl]thiophen-2-yl]thiophen-2-yl]methylidenecarbamic acid is CCCCCCc1cc(-c2sc(/C=N/C(=O)O)cc2CCCCCC)sc1-c1ccc(-n2c3c(F)c(F)c(F)c(F)c3c3c(F)c(F)c(F)c(F)c32)cc1.
What is the InChIKey of (E)-[4-hexyl-5-[4-hexyl-5-[4-(1,2,3,4,5,6,7,8-octafluorocarbazol-9-yl)phenyl]thiophen-2-yl]thiophen-2-yl]methylidenecarbamic acid?
The InChIKey is CCMJQIRGAYOLSC-CBRJURKLSA-N. The full InChI is InChI=1S/C40H34F8N2O2S2/c1-3-5-7-9-11-21-17-24(19-49-40(51)52)53-39(21)25-18-22(12-10-8-6-4-2)38(54-25)20-13-15-23(16-14-20)50-36-26(28(41)30(43)32(45)34(36)47)27-29(42)31(44)33(46)35(48)37(27)50/h13-19H,3-12H2,1-2H3,(H,51,52)/b49-19+.
What are the key properties of (E)-[4-hexyl-5-[4-hexyl-5-[4-(1,2,3,4,5,6,7,8-octafluorocarbazol-9-yl)phenyl]thiophen-2-yl]thiophen-2-yl]methylidenecarbamic acid?
(E)-[4-hexyl-5-[4-hexyl-5-[4-(1,2,3,4,5,6,7,8-octafluorocarbazol-9-yl)phenyl]thiophen-2-yl]thiophen-2-yl]methylidenecarbamic acid has a molecular weight of 790.84 g/mol, XLogP of 13.70, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[4-hexyl-5-[4-hexyl-5-[4-(1,2,3,4,5,6,7,8-octafluorocarbazol-9-yl)phenyl]thiophen-2-yl]thiophen-2-yl]methylidenecarbamic acid is sourced from PubChem (CID 143793434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).