(E)-2-cyano-3-[5-[2,2-difluoro-11-[5-[4-(4-methoxy-N-(4-methoxyphenyl)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

C46H39BF2N4O4S2 — CID 71697262

IUPAC(E)-2-cyano-3-[5-[2,2-difluoro-11-[5-[4-(4-methoxy-N-(4-methoxyphenyl)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
SMILESCOc1ccc(N(c2ccc(OC)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/C46H39BF2N4O4S2/c1-26-42(40-21-20-38(58-40)24-32(25-50)46(54)55)29(4)52-44(26)28(3)45-27(2)43(30(5)53(45)47(52,48)49)41-23-22-39(59-41)31-8-10-33(11-9-31)51(34-12-16-36(56-6)17-13-34)35-14-18-37(57-7)19-15-35/h8-24H,1-7H3,(H,54,55)/b32-24+
InChIKeyRKBKMKHHNCTHEP-FEZSWGLMSA-N
MW824.78 g/mol
LogP11.97
Rot. Bonds10

About (E)-2-cyano-3-[5-[2,2-difluoro-11-[5-[4-(4-methoxy-N-(4-methoxyphenyl)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-methoxy-N-(4-methoxyphenyl)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 71697262) has the molecular formula C46H39BF2N4O4S2 and a molecular weight of 824.78 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[2,2-difluoro-11-[5-[4-(4-methoxy-N-(4-methoxyphenyl)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-methoxy-N-(4-methoxyphenyl)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 CID71697262
Molecular FormulaC46H39BF2N4O4S2
Molecular Weight824.78 g/mol
Exact Mass824.25
IUPAC Name(E)-2-cyano-3-[5-[2,2-difluoro-11-[5-[4-(4-methoxy-N-(4-methoxyphenyl)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
SMILESCOc1ccc(N(c2ccc(OC)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/C46H39BF2N4O4S2/c1-26-42(40-21-20-38(58-40)24-32(25-50)46(54)55)29(4)52-44(26)28(3)45-27(2)43(30(5)53(45)47(52,48)49)41-23-22-39(59-41)31-8-10-33(11-9-31)51(34-12-16-36(56-6)17-13-34)35-14-18-37(57-7)19-15-35/h8-24H,1-7H3,(H,54,55)/b32-24+
InChIKeyRKBKMKHHNCTHEP-FEZSWGLMSA-N
XLogP11.97
TPSA90.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.78
LogP ≤ 511.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-methoxy-N-(4-methoxyphenyl)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-[3-hexyl-5-[7-[4-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]prop-2-enoic acid
CID 101524658
(E)-2-cyano-3-[5-[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)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 102201183
3-(5-(2-{4-[Bis(4-methoxyphenyl)amino]phenyl}benzothiaz ol-6-yl)thiophen-2-yl)-2-cyanoacrylic acid
CID 129822773
3-(4-(2-{4-[Bis(4-methoxyphenyl)amino]phenyl}benzothiaz ol-6-yl)phenyl)-2-cyanoacrylic acid
CID 129822798
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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[2,2-difluoro-11-[5-[4-(4-methoxy-N-(4-methoxyphenyl)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-methoxy-N-(4-methoxyphenyl)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 71697262) is (E)-2-cyano-3-[5-[2,2-difluoro-11-[5-[4-(4-methoxy-N-(4-methoxyphenyl)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-methoxy-N-(4-methoxyphenyl)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-methoxy-N-(4-methoxyphenyl)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 COc1ccc(N(c2ccc(OC)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-methoxy-N-(4-methoxyphenyl)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 RKBKMKHHNCTHEP-FEZSWGLMSA-N. The full InChI is InChI=1S/C46H39BF2N4O4S2/c1-26-42(40-21-20-38(58-40)24-32(25-50)46(54)55)29(4)52-44(26)28(3)45-27(2)43(30(5)53(45)47(52,48)49)41-23-22-39(59-41)31-8-10-33(11-9-31)51(34-12-16-36(56-6)17-13-34)35-14-18-37(57-7)19-15-35/h8-24H,1-7H3,(H,54,55)/b32-24+.
What are the key properties of (E)-2-cyano-3-[5-[2,2-difluoro-11-[5-[4-(4-methoxy-N-(4-methoxyphenyl)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-methoxy-N-(4-methoxyphenyl)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 824.78 g/mol, XLogP of 11.97, 10 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-methoxy-N-(4-methoxyphenyl)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 71697262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).