3-fluoro-4-[10-[2-fluoro-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-methoxyphenyl)aniline

C55H43F2N3O5S2 — CID 178132393

IUPAC3-fluoro-4-[10-[2-fluoro-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-methoxyphenyl)aniline
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3cc4c(s3)c3sc(-c5ccc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)cc5F)cc3n4-c3ccc(OC)cc3)c(F)c2)cc1
InChIInChI=1S/C55H43F2N3O5S2/c1-61-41-18-6-34(7-19-41)58(35-8-20-42(62-2)21-9-35)39-16-28-46(48(56)30-39)52-32-50-54(66-52)55-51(60(50)38-14-26-45(65-5)27-15-38)33-53(67-55)47-29-17-40(31-49(47)57)59(36-10-22-43(63-3)23-11-36)37-12-24-44(64-4)25-13-37/h6-33H,1-5H3
InChIKeyNGMLYEYIAKORFH-UHFFFAOYSA-N
MW928.10 g/mol
LogP15.50
Rot. Bonds14

About 3-fluoro-4-[10-[2-fluoro-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-methoxyphenyl)aniline

3-fluoro-4-[10-[2-fluoro-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-methoxyphenyl)aniline (PubChem CID 178132393) has the molecular formula C55H43F2N3O5S2 and a molecular weight of 928.10 g/mol. Its IUPAC name is 3-fluoro-4-[10-[2-fluoro-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-methoxyphenyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-[10-[2-fluoro-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-methoxyphenyl)aniline
PubChem CID178132393
Molecular FormulaC55H43F2N3O5S2
Molecular Weight928.10 g/mol
Exact Mass927.26
IUPAC Name3-fluoro-4-[10-[2-fluoro-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-methoxyphenyl)aniline
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3cc4c(s3)c3sc(-c5ccc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)cc5F)cc3n4-c3ccc(OC)cc3)c(F)c2)cc1
InChIInChI=1S/C55H43F2N3O5S2/c1-61-41-18-6-34(7-19-41)58(35-8-20-42(62-2)21-9-35)39-16-28-46(48(56)30-39)52-32-50-54(66-52)55-51(60(50)38-14-26-45(65-5)27-15-38)33-53(67-55)47-29-17-40(31-49(47)57)59(36-10-22-43(63-3)23-11-36)37-12-24-44(64-4)25-13-37/h6-33H,1-5H3
InChIKeyNGMLYEYIAKORFH-UHFFFAOYSA-N
XLogP15.50
TPSA57.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.10
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-fluoro-4-[10-[2-fluoro-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-methoxyphenyl)aniline with MolForge

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Related Compounds

difluoro-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane
CID 139258911
3,19-Bis(4-methoxyphenyl)-11-thia-3,19-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 71483481
7-(4-tert-butylphenyl)-4-N,4-N,10-N,10-N-tetrakis(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-diamine
CID 90890940
7-tert-butyl-4-N,4-N,10-N,10-N-tetrakis(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-diamine
CID 90966685
4,5,9,10-Tetrakis(2,5-dimethylthiophen-3-yl)-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 102298180
4-[10-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-methoxyphenyl)aniline
CID 132609878
6-(4-(Bis(4-(2-ethylhexyloxy)phenyl)amino)phenyl)-4-phenyl-4h-dithieno[3,2-b:2',3'-d]pyrrole-2-carbaldehyde
CID 139594029
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)-4-(5-(2-(9h-carbazol-9-yl)vinyl)thiophen-2-yl)-N,N-bis(4-methoxyphenyl)aniline
CID 168432047
2,17-Bis(4-fluorophenyl)-7,12-bis(4-methoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene
CID 10996265
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
13,26-Bis(4-octoxyphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene
CID 58339936

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[10-[2-fluoro-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-methoxyphenyl)aniline?
The IUPAC name of 3-fluoro-4-[10-[2-fluoro-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-methoxyphenyl)aniline (CID 178132393) is 3-fluoro-4-[10-[2-fluoro-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-methoxyphenyl)aniline.
What is the SMILES notation for 3-fluoro-4-[10-[2-fluoro-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-methoxyphenyl)aniline?
The canonical SMILES for 3-fluoro-4-[10-[2-fluoro-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-methoxyphenyl)aniline is COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3cc4c(s3)c3sc(-c5ccc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)cc5F)cc3n4-c3ccc(OC)cc3)c(F)c2)cc1.
What is the InChIKey of 3-fluoro-4-[10-[2-fluoro-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-methoxyphenyl)aniline?
The InChIKey is NGMLYEYIAKORFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H43F2N3O5S2/c1-61-41-18-6-34(7-19-41)58(35-8-20-42(62-2)21-9-35)39-16-28-46(48(56)30-39)52-32-50-54(66-52)55-51(60(50)38-14-26-45(65-5)27-15-38)33-53(67-55)47-29-17-40(31-49(47)57)59(36-10-22-43(63-3)23-11-36)37-12-24-44(64-4)25-13-37/h6-33H,1-5H3.
What are the key properties of 3-fluoro-4-[10-[2-fluoro-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-methoxyphenyl)aniline?
3-fluoro-4-[10-[2-fluoro-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-methoxyphenyl)aniline has a molecular weight of 928.10 g/mol, XLogP of 15.50, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[10-[2-fluoro-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-7-(4-methoxyphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-methoxyphenyl)aniline is sourced from PubChem (CID 178132393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).