(E)-2-cyano-3-[2-[6-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]-2,3-dihydrothiophen-5-yl]prop-2-enoic acid

C46H38N2O2S2 — CID 159730497

IUPAC(E)-2-cyano-3-[2-[6-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]-2,3-dihydrothiophen-5-yl]prop-2-enoic acid
SMILESCC1(C)C2=C(CCC=C2)c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4cc(C5CC=C(/C=C(\C#N)C(=O)O)S5)sc4c3)cc21
InChIInChI=1S/C46H38N2O2S2/c1-45(2)37-11-7-5-9-33(37)35-18-15-29(23-39(35)45)48(30-16-19-36-34-10-6-8-12-38(34)46(3,4)40(36)24-30)31-14-13-27-22-43(52-42(27)25-31)41-20-17-32(51-41)21-28(26-47)44(49)50/h5,7-9,11-19,21-25,41H,6,10,20H2,1-4H3,(H,49,50)/b28-21+
InChIKeyNBEGQTHTSYMSDE-SGWCAAJKSA-N
MW714.96 g/mol
LogP12.67
Rot. Bonds6

About (E)-2-cyano-3-[2-[6-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]-2,3-dihydrothiophen-5-yl]prop-2-enoic acid

(E)-2-cyano-3-[2-[6-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]-2,3-dihydrothiophen-5-yl]prop-2-enoic acid (PubChem CID 159730497) has the molecular formula C46H38N2O2S2 and a molecular weight of 714.96 g/mol. Its IUPAC name is (E)-2-cyano-3-[2-[6-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]-2,3-dihydrothiophen-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[2-[6-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]-2,3-dihydrothiophen-5-yl]prop-2-enoic acid
PubChem CID159730497
Molecular FormulaC46H38N2O2S2
Molecular Weight714.96 g/mol
Exact Mass714.24
IUPAC Name(E)-2-cyano-3-[2-[6-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]-2,3-dihydrothiophen-5-yl]prop-2-enoic acid
SMILESCC1(C)C2=C(CCC=C2)c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4cc(C5CC=C(/C=C(\C#N)C(=O)O)S5)sc4c3)cc21
InChIInChI=1S/C46H38N2O2S2/c1-45(2)37-11-7-5-9-33(37)35-18-15-29(23-39(35)45)48(30-16-19-36-34-10-6-8-12-38(34)46(3,4)40(36)24-30)31-14-13-27-22-43(52-42(27)25-31)41-20-17-32(51-41)21-28(26-47)44(49)50/h5,7-9,11-19,21-25,41H,6,10,20H2,1-4H3,(H,49,50)/b28-21+
InChIKeyNBEGQTHTSYMSDE-SGWCAAJKSA-N
XLogP12.67
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.96
LogP ≤ 512.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-3-[2-[6-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]-2,3-dihydrothiophen-5-yl]prop-2-enoic acid with MolForge

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Related Compounds

5-N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-11-N,17-N-bis(9,9-dimethylfluoren-2-yl)-8,8,14,14,22,22-hexamethyl-5-N,11-N,17-N-trinaphthalen-2-yl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine
CID 89065475
6-[(E)-2-[4-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]phenyl]ethenyl]thieno[2,3-f][1]benzothiole-2-carbaldehyde
CID 88948493
9-N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-9-N,10-N-bis(9,9-dimethylfluoren-2-yl)-10-N-(9,9-dimethylfluoren-3-yl)-2-phenylanthracene-9,10-diamine
CID 89187193
N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-N-(6-phenylnaphthalen-2-yl)-9,9'-spirobi[fluorene]-3-amine
CID 155114067
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
(Z)-3-[5-[2-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177431954
N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-N-[4-(9,9-diphenylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 126548607
N,N-bis(9,9-dimethylfluoren-2-yl)spiro[3,4-dihydrofluorene-9,9'-fluorene]-4'-amine
CID 162362975
N-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]dibenzofuran-2-amine
CID 166906613
2-cyano-3-[1-ethyl-9,9-dimethyl-7-(N-naphthalen-2-ylanilino)fluoren-2-yl]prop-2-enoic acid
CID 90403851
N-phenyl-N-[4-[4-(N-spiro[5,6-dihydrofluorene-9,9'-fluorene]-2-ylanilino)phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 143240280
N-[4-(9,9-dimethyl-5,6-dihydrofluoren-2-yl)phenyl]-2-phenyl-N-(4-spiro[1,2-dihydroindene-3,9'-fluorene]-2'-ylphenyl)aniline
CID 174306376

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[2-[6-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]-2,3-dihydrothiophen-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[2-[6-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]-2,3-dihydrothiophen-5-yl]prop-2-enoic acid (CID 159730497) is (E)-2-cyano-3-[2-[6-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]-2,3-dihydrothiophen-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[2-[6-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]-2,3-dihydrothiophen-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[2-[6-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]-2,3-dihydrothiophen-5-yl]prop-2-enoic acid is CC1(C)C2=C(CCC=C2)c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4cc(C5CC=C(/C=C(\C#N)C(=O)O)S5)sc4c3)cc21.
What is the InChIKey of (E)-2-cyano-3-[2-[6-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]-2,3-dihydrothiophen-5-yl]prop-2-enoic acid?
The InChIKey is NBEGQTHTSYMSDE-SGWCAAJKSA-N. The full InChI is InChI=1S/C46H38N2O2S2/c1-45(2)37-11-7-5-9-33(37)35-18-15-29(23-39(35)45)48(30-16-19-36-34-10-6-8-12-38(34)46(3,4)40(36)24-30)31-14-13-27-22-43(52-42(27)25-31)41-20-17-32(51-41)21-28(26-47)44(49)50/h5,7-9,11-19,21-25,41H,6,10,20H2,1-4H3,(H,49,50)/b28-21+.
What are the key properties of (E)-2-cyano-3-[2-[6-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]-2,3-dihydrothiophen-5-yl]prop-2-enoic acid?
(E)-2-cyano-3-[2-[6-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]-2,3-dihydrothiophen-5-yl]prop-2-enoic acid has a molecular weight of 714.96 g/mol, XLogP of 12.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2-[6-[(9,9-dimethyl-5,6-dihydrofluoren-2-yl)-(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]-2,3-dihydrothiophen-5-yl]prop-2-enoic acid is sourced from PubChem (CID 159730497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).