(Z)-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]-2-isocyanoprop-2-enoic acid

C58H70N2O2S4 — CID 123436309

IUPAC(Z)-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]-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1sc(-c2sc(-c3sc(-c4sc(-c5ccc6c(c5)c5ccccc5n6CC)cc4CCCCCC)cc3CCCCCC)cc2CCCCCC)cc1CCCCCC)C(=O)O
InChIInChI=1S/C58H70N2O2S4/c1-7-12-16-20-26-40-35-52(63-51(40)39-47(59-6)58(61)62)55-43(28-22-18-14-9-3)37-54(65-55)57-44(29-23-19-15-10-4)38-53(66-57)56-42(27-21-17-13-8-2)36-50(64-56)41-32-33-49-46(34-41)45-30-24-25-31-48(45)60(49)11-5/h24-25,30-39H,7-23,26-29H2,1-5H3,(H,61,62)/b47-39-
InChIKeyLRTNQRSBDWPKSC-MIYFWIETSA-N
MW955.48 g/mol
LogP19.56
Rot. Bonds27

About (Z)-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]-2-isocyanoprop-2-enoic acid

(Z)-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]-2-isocyanoprop-2-enoic acid (PubChem CID 123436309) has the molecular formula C58H70N2O2S4 and a molecular weight of 955.48 g/mol. Its IUPAC name is (Z)-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]-2-isocyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-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]-2-isocyanoprop-2-enoic acid
PubChem CID123436309
Molecular FormulaC58H70N2O2S4
Molecular Weight955.48 g/mol
Exact Mass954.43
IUPAC Name(Z)-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]-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1sc(-c2sc(-c3sc(-c4sc(-c5ccc6c(c5)c5ccccc5n6CC)cc4CCCCCC)cc3CCCCCC)cc2CCCCCC)cc1CCCCCC)C(=O)O
InChIInChI=1S/C58H70N2O2S4/c1-7-12-16-20-26-40-35-52(63-51(40)39-47(59-6)58(61)62)55-43(28-22-18-14-9-3)37-54(65-55)57-44(29-23-19-15-10-4)38-53(66-57)56-42(27-21-17-13-8-2)36-50(64-56)41-32-33-49-46(34-41)45-30-24-25-31-48(45)60(49)11-5/h24-25,30-39H,7-23,26-29H2,1-5H3,(H,61,62)/b47-39-
InChIKeyLRTNQRSBDWPKSC-MIYFWIETSA-N
XLogP19.56
TPSA46.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.48
LogP ≤ 519.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-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]-2-isocyanoprop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 160615406
(Z)-3-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(10-hexyl-9,9-dimethylacridin-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 58419440
(Z)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]prop-2-enoic acid
CID 177416596
9-ethyl-3-[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
CID 59403655
(Z)-3-[5-[5-(4-carbazol-9-ylphenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 71022468
9-ethyl-3,6-bis[4-octyl-5-[5-[5-(3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
CID 59288572
9-ethyl-3-[5-(4-hexyl-5-pyridin-4-ylthiophen-2-yl)-4-octa-1,3,5,7-tetraynylthiophen-2-yl]carbazole
CID 90164787
(Z)-3-[5-[5-[5-[5-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)thiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 140738675
(Z)-2-isocyano-3-[4-[3-octyl-5-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]thiophen-2-yl]phenyl]prop-2-enoic acid;(Z)-2-isocyano-3-[4-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]phenyl]prop-2-enoic acid
CID 162105402
(E)-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;1,4-dithiophen-2-yl-2,5-dihydrocyclopenta[c]pyrrole-3,6-dione;methyl 4-(29-phenyl-29-heptadecacyclo[10.8.8.813,17.55,28.04,22.08,32.09,30.016,40.020,35.021,36.023,33.024,37.025,31.026,38.027,41.028,30.034,39]hentetraconta-1(20),2,4,6,8,10,12,14,16,18,21,23,25(31),26,32,34,36,38,40-nonadecaenyl)butanoate;2-thiophen-2-yl-5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 161492106
9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
CID 134391330
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

Frequently Asked Questions

What is the IUPAC name of (Z)-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]-2-isocyanoprop-2-enoic acid?
The IUPAC name of (Z)-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]-2-isocyanoprop-2-enoic acid (CID 123436309) is (Z)-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]-2-isocyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-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]-2-isocyanoprop-2-enoic acid?
The canonical SMILES for (Z)-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]-2-isocyanoprop-2-enoic acid is [C-]#[N+]/C(=C\c1sc(-c2sc(-c3sc(-c4sc(-c5ccc6c(c5)c5ccccc5n6CC)cc4CCCCCC)cc3CCCCCC)cc2CCCCCC)cc1CCCCCC)C(=O)O.
What is the InChIKey of (Z)-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]-2-isocyanoprop-2-enoic acid?
The InChIKey is LRTNQRSBDWPKSC-MIYFWIETSA-N. The full InChI is InChI=1S/C58H70N2O2S4/c1-7-12-16-20-26-40-35-52(63-51(40)39-47(59-6)58(61)62)55-43(28-22-18-14-9-3)37-54(65-55)57-44(29-23-19-15-10-4)38-53(66-57)56-42(27-21-17-13-8-2)36-50(64-56)41-32-33-49-46(34-41)45-30-24-25-31-48(45)60(49)11-5/h24-25,30-39H,7-23,26-29H2,1-5H3,(H,61,62)/b47-39-.
What are the key properties of (Z)-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]-2-isocyanoprop-2-enoic acid?
(Z)-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]-2-isocyanoprop-2-enoic acid has a molecular weight of 955.48 g/mol, XLogP of 19.56, 27 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-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]-2-isocyanoprop-2-enoic acid is sourced from PubChem (CID 123436309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).