(Z)-3-[10-[4-hexyl-5-[4-hexyl-5-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]thiophen-2-yl]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-nitrosoprop-2-enoic acid

C46H46N2O3S5 — CID 129042913

IUPAC(Z)-3-[10-[4-hexyl-5-[4-hexyl-5-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]thiophen-2-yl]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-nitrosoprop-2-enoic acid
SMILESCCCCCCc1cc(-c2sc(-c3cc4sc5cc(/C=C(\N=O)C(=O)O)sc5c4s3)cc2CCCCCC)sc1-c1ccc(/C(C)=N/c2ccccc2C)cc1
InChIInChI=1S/C46H46N2O3S5/c1-5-7-9-11-16-32-24-39(56-42(32)31-21-19-30(20-22-31)29(4)47-35-18-14-13-15-28(35)3)43-33(17-12-10-8-6-2)23-37(54-43)38-27-41-45(55-38)44-40(53-41)26-34(52-44)25-36(48-51)46(49)50/h13-15,18-27H,5-12,16-17H2,1-4H3,(H,49,50)/b36-25-,47-29+
InChIKeyGGOJQZPEUDKTBV-YXYBIZBCSA-N
MW835.22 g/mol
LogP16.19
Rot. Bonds18

About (Z)-3-[10-[4-hexyl-5-[4-hexyl-5-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]thiophen-2-yl]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-nitrosoprop-2-enoic acid

(Z)-3-[10-[4-hexyl-5-[4-hexyl-5-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]thiophen-2-yl]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-nitrosoprop-2-enoic acid (PubChem CID 129042913) has the molecular formula C46H46N2O3S5 and a molecular weight of 835.22 g/mol. Its IUPAC name is (Z)-3-[10-[4-hexyl-5-[4-hexyl-5-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]thiophen-2-yl]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-nitrosoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[10-[4-hexyl-5-[4-hexyl-5-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]thiophen-2-yl]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-nitrosoprop-2-enoic acid
PubChem CID129042913
Molecular FormulaC46H46N2O3S5
Molecular Weight835.22 g/mol
Exact Mass834.21
IUPAC Name(Z)-3-[10-[4-hexyl-5-[4-hexyl-5-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]thiophen-2-yl]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-nitrosoprop-2-enoic acid
SMILESCCCCCCc1cc(-c2sc(-c3cc4sc5cc(/C=C(\N=O)C(=O)O)sc5c4s3)cc2CCCCCC)sc1-c1ccc(/C(C)=N/c2ccccc2C)cc1
InChIInChI=1S/C46H46N2O3S5/c1-5-7-9-11-16-32-24-39(56-42(32)31-21-19-30(20-22-31)29(4)47-35-18-14-13-15-28(35)3)43-33(17-12-10-8-6-2)23-37(54-43)38-27-41-45(55-38)44-40(53-41)26-34(52-44)25-36(48-51)46(49)50/h13-15,18-27H,5-12,16-17H2,1-4H3,(H,49,50)/b36-25-,47-29+
InChIKeyGGOJQZPEUDKTBV-YXYBIZBCSA-N
XLogP16.19
TPSA79.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.22
LogP ≤ 516.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[10-[4-hexyl-5-[4-hexyl-5-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]thiophen-2-yl]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-nitrosoprop-2-enoic acid with MolForge

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Related Compounds

3-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-2-methylprop-2-enoic acid
CID 76710130
(Z)-2-cyano-3-[10-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexoxythiophen-2-yl]-4-hexoxythiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 143793412
2-[[5-[10-[5-(2,2-dicyanoethenyl)-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]methylidene]propanedinitrile
CID 122449623
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
butylbenzene;N-(2-methylphenyl)-1-(4-methylphenyl)ethanimine
CID 143802806
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
7-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexylthiophen-2-yl]-5-(3-hexyl-5-methoxythiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 58233017
(3Z)-N,N-dimethylpenta-1,3-dien-2-amine;ethane;5-[4-hexyl-5-(4-methylphenyl)thiophen-2-yl]-2-(2-methylprop-1-enyl)thieno[3,2-b]thiophene
CID 143793447
(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
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
(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
N,N'-dioctyl-2-[[2-[4-octyl-5-[15-[4-octyl-5-[5-[3-(octylamino)-2-(octylcarbamoyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]thiophen-2-yl]-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]thiophen-2-yl]-1,3-thiazol-5-yl]methylidene]propanediamide
CID 134530769

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[10-[4-hexyl-5-[4-hexyl-5-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]thiophen-2-yl]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-nitrosoprop-2-enoic acid?
The IUPAC name of (Z)-3-[10-[4-hexyl-5-[4-hexyl-5-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]thiophen-2-yl]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-nitrosoprop-2-enoic acid (CID 129042913) is (Z)-3-[10-[4-hexyl-5-[4-hexyl-5-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]thiophen-2-yl]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-nitrosoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[10-[4-hexyl-5-[4-hexyl-5-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]thiophen-2-yl]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-nitrosoprop-2-enoic acid?
The canonical SMILES for (Z)-3-[10-[4-hexyl-5-[4-hexyl-5-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]thiophen-2-yl]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-nitrosoprop-2-enoic acid is CCCCCCc1cc(-c2sc(-c3cc4sc5cc(/C=C(\N=O)C(=O)O)sc5c4s3)cc2CCCCCC)sc1-c1ccc(/C(C)=N/c2ccccc2C)cc1.
What is the InChIKey of (Z)-3-[10-[4-hexyl-5-[4-hexyl-5-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]thiophen-2-yl]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-nitrosoprop-2-enoic acid?
The InChIKey is GGOJQZPEUDKTBV-YXYBIZBCSA-N. The full InChI is InChI=1S/C46H46N2O3S5/c1-5-7-9-11-16-32-24-39(56-42(32)31-21-19-30(20-22-31)29(4)47-35-18-14-13-15-28(35)3)43-33(17-12-10-8-6-2)23-37(54-43)38-27-41-45(55-38)44-40(53-41)26-34(52-44)25-36(48-51)46(49)50/h13-15,18-27H,5-12,16-17H2,1-4H3,(H,49,50)/b36-25-,47-29+.
What are the key properties of (Z)-3-[10-[4-hexyl-5-[4-hexyl-5-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]thiophen-2-yl]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-nitrosoprop-2-enoic acid?
(Z)-3-[10-[4-hexyl-5-[4-hexyl-5-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]thiophen-2-yl]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-nitrosoprop-2-enoic acid has a molecular weight of 835.22 g/mol, XLogP of 16.19, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[10-[4-hexyl-5-[4-hexyl-5-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]phenyl]thiophen-2-yl]thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-nitrosoprop-2-enoic acid is sourced from PubChem (CID 129042913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).