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

C39H36BF2N3O3S — CID 71697077

IUPAC5-[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
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3c(C)c4n(c3C)[B-](F)(F)[N+]3=C(C)C(c5ccc(C=O)s5)=C(C)C3=C4C)cc2)cc1
InChIInChI=1S/C39H36BF2N3O3S/c1-23-36(28-8-10-29(11-9-28)43(30-12-16-32(47-6)17-13-30)31-14-18-33(48-7)19-15-31)26(4)44-38(23)25(3)39-24(2)37(27(5)45(39)40(44,41)42)35-21-20-34(22-46)49-35/h8-22H,1-7H3
InChIKeyDUSHNLPGZSOTBI-UHFFFAOYSA-N
MW675.61 g/mol
LogP10.06
Rot. Bonds8

About 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

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 (PubChem CID 71697077) has the molecular formula C39H36BF2N3O3S and a molecular weight of 675.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID71697077
Molecular FormulaC39H36BF2N3O3S
Molecular Weight675.61 g/mol
Exact Mass675.25
IUPAC Name5-[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
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3c(C)c4n(c3C)[B-](F)(F)[N+]3=C(C)C(c5ccc(C=O)s5)=C(C)C3=C4C)cc2)cc1
InChIInChI=1S/C39H36BF2N3O3S/c1-23-36(28-8-10-29(11-9-28)43(30-12-16-32(47-6)17-13-30)31-14-18-33(48-7)19-15-31)26(4)44-38(23)25(3)39-24(2)37(27(5)45(39)40(44,41)42)35-21-20-34(22-46)49-35/h8-22H,1-7H3
InChIKeyDUSHNLPGZSOTBI-UHFFFAOYSA-N
XLogP10.06
TPSA46.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.61
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

5-(2-{4-[Bis(4-methoxyphenyl)amino]phenyl}benzothiazol-6-yl)thiophene-2-carbaldehyde
CID 129822768
4-(2-{4-[Bis(4-methoxyphenyl)amino]phenyl}benzothiazol-6-yl)benzaldehyde
CID 129822786
6-(4-(Bis(4-(2-ethylhexyloxy)phenyl)amino)phenyl)-4-phenyl-4h-dithieno[3,2-b:2',3'-d]pyrrole-2-carbaldehyde
CID 139594029
4-[(4-fluorophenyl)sulfanyl]-1-(4-methoxyphenyl)-2-phenyl-6,7-dihydro-1H-indole-5-carbaldehyde
CID 4310857
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-pentaene-5-carbaldehyde
CID 71696908
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-pentaene-5-carbaldehyde
CID 71696990
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-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
(E)-2-cyano-3-[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]thiophen-2-yl]prop-2-enoic acid
CID 71697175
(E)-2-cyano-3-[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]thiophen-2-yl]prop-2-enoic acid
CID 71697176
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]thiophene-2-carbaldehyde
CID 71697177

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3c(C)c4n(c3C)[B-](F)(F)[N+]3=C(C)C(c5ccc(C=O)s5)=C(C)C3=C4C)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is DUSHNLPGZSOTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36BF2N3O3S/c1-23-36(28-8-10-29(11-9-28)43(30-12-16-32(47-6)17-13-30)31-14-18-33(48-7)19-15-31)26(4)44-38(23)25(3)39-24(2)37(27(5)45(39)40(44,41)42)35-21-20-34(22-46)49-35/h8-22H,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 675.61 g/mol, XLogP of 10.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71697077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).