(E)-2-cyano-3-[5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid

C56H59BF2N4O4S2 — CID 71697263

IUPAC(E)-2-cyano-3-[5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(-c4c(C)c5n(c4C)[B-](F)(F)[N+]4=C(C)C(c6ccc(/C=C(\C#N)C(=O)O)s6)=C(C)C4=C5C)s3)cc2)cc1
InChIInChI=1S/C56H59BF2N4O4S2/c1-8-10-12-14-32-66-46-24-20-44(21-25-46)61(45-22-26-47(27-23-45)67-33-15-13-11-9-2)43-18-16-41(17-19-43)49-30-31-51(69-49)53-37(4)55-38(5)54-36(3)52(39(6)62(54)57(58,59)63(55)40(53)7)50-29-28-48(68-50)34-42(35-60)56(64)65/h16-31,34H,8-15,32-33H2,1-7H3,(H,64,65)/b42-34+
InChIKeyATTNAZNUSMJYBN-GGGSGSEDSA-N
MW965.05 g/mol
LogP15.87
Rot. Bonds20

About (E)-2-cyano-3-[5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 71697263) has the molecular formula C56H59BF2N4O4S2 and a molecular weight of 965.05 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid
PubChem CID71697263
Molecular FormulaC56H59BF2N4O4S2
Molecular Weight965.05 g/mol
Exact Mass964.40
IUPAC Name(E)-2-cyano-3-[5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(-c4c(C)c5n(c4C)[B-](F)(F)[N+]4=C(C)C(c6ccc(/C=C(\C#N)C(=O)O)s6)=C(C)C4=C5C)s3)cc2)cc1
InChIInChI=1S/C56H59BF2N4O4S2/c1-8-10-12-14-32-66-46-24-20-44(21-25-46)61(45-22-26-47(27-23-45)67-33-15-13-11-9-2)43-18-16-41(17-19-43)49-30-31-51(69-49)53-37(4)55-38(5)54-36(3)52(39(6)62(54)57(58,59)63(55)40(53)7)50-29-28-48(68-50)34-42(35-60)56(64)65/h16-31,34H,8-15,32-33H2,1-7H3,(H,64,65)/b42-34+
InChIKeyATTNAZNUSMJYBN-GGGSGSEDSA-N
XLogP15.87
TPSA90.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.05
LogP ≤ 515.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-3-[5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid with MolForge

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Related Compounds

2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxycyclohexa-1,5-dien-1-yl)anilino)phenyl]thiophen-2-yl]-5-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]thiophen-3-yl]prop-2-enoic acid
CID 123360885
2-cyano-3-[2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-5-[5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiophen-2-yl]thiophen-3-yl]prop-2-enoic acid
CID 123382793
(E)-2-cyano-3-[5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]prop-2-enoic acid
CID 102201182
(E)-3-[5-[5-[5-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 102201184
3-(5-(2-{4-[Bis(4-methoxyphenyl)amino]phenyl}benzothiaz ol-6-yl)thiophen-2-yl)-2-cyanoacrylic acid
CID 129822773
3-(6-(4-(Bis(4-(2-ethylhexyloxy)phenyl)amino)phenyl)-4-phenyl-4h-dithieno[3,2-b:2',3'-d]pyrrol-2-yl)-2-cyanoacrylic acid
CID 139594031
(E)-2-cyano-3-[2,2-difluoro-11-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]prop-2-enoic acid
CID 71696991
(E)-2-cyano-3-[2,2-difluoro-11-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]prop-2-enoic acid
CID 71696992
4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline
CID 71696993
4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline
CID 71697076
5-[2,2-difluoro-11-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophene-2-carbaldehyde
CID 71697077
5-[2,2-difluoro-11-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophene-2-carbaldehyde
CID 71697078

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid (CID 71697263) is (E)-2-cyano-3-[5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid is CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3ccc(-c4c(C)c5n(c4C)[B-](F)(F)[N+]4=C(C)C(c6ccc(/C=C(\C#N)C(=O)O)s6)=C(C)C4=C5C)s3)cc2)cc1.
What is the InChIKey of (E)-2-cyano-3-[5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is ATTNAZNUSMJYBN-GGGSGSEDSA-N. The full InChI is InChI=1S/C56H59BF2N4O4S2/c1-8-10-12-14-32-66-46-24-20-44(21-25-46)61(45-22-26-47(27-23-45)67-33-15-13-11-9-2)43-18-16-41(17-19-43)49-30-31-51(69-49)53-37(4)55-38(5)54-36(3)52(39(6)62(54)57(58,59)63(55)40(53)7)50-29-28-48(68-50)34-42(35-60)56(64)65/h16-31,34H,8-15,32-33H2,1-7H3,(H,64,65)/b42-34+.
What are the key properties of (E)-2-cyano-3-[5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 965.05 g/mol, XLogP of 15.87, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[2,2-difluoro-11-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 71697263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).