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

C48H38N2O4S3 — CID 132609878

IUPAC4-[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
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3cc4sc5cc(-c6ccc(N(c7ccc(OC)cc7)c7ccc(OC)cc7)cc6)sc5c4s3)cc2)cc1
InChIInChI=1S/C48H38N2O4S3/c1-51-39-21-13-35(14-22-39)49(36-15-23-40(52-2)24-16-36)33-9-5-31(6-10-33)43-29-45-47(56-43)48-46(55-45)30-44(57-48)32-7-11-34(12-8-32)50(37-17-25-41(53-3)26-18-37)38-19-27-42(54-4)28-20-38/h5-30H,1-4H3
InChIKeySVQSVWRQDKLAEJ-UHFFFAOYSA-N
MW803.04 g/mol
LogP14.49
Rot. Bonds12

About 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

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 (PubChem CID 132609878) has the molecular formula C48H38N2O4S3 and a molecular weight of 803.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID132609878
Molecular FormulaC48H38N2O4S3
Molecular Weight803.04 g/mol
Exact Mass802.20
IUPAC Name4-[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
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3cc4sc5cc(-c6ccc(N(c7ccc(OC)cc7)c7ccc(OC)cc7)cc6)sc5c4s3)cc2)cc1
InChIInChI=1S/C48H38N2O4S3/c1-51-39-21-13-35(14-22-39)49(36-15-23-40(52-2)24-16-36)33-9-5-31(6-10-33)43-29-45-47(56-43)48-46(55-45)30-44(57-48)32-7-11-34(12-8-32)50(37-17-25-41(53-3)26-18-37)38-19-27-42(54-4)28-20-38/h5-30H,1-4H3
InChIKeySVQSVWRQDKLAEJ-UHFFFAOYSA-N
XLogP14.49
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.04
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

Bis(4-methoxyphenyl)(5-{5-[bis(4-methoxyphenyl)amino](2-thienyl)}(2-thienyl))a mine
CID 12966102
4-[6-(4-methoxyphenyl)thieno[3,2-b]thiophen-5-yl]-N,N-diphenylaniline
CID 122480460
2',7'-Bis(bis(4-methoxyphenyl)amino)spiro[cyclopenta[2,1-b:3,4-b']dithiophene-4,9-fluorene]
CID 132938793
2,5-bis(2-ethylhexyl)-1,4-bis[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 135027076
4-[(E)-2-[5-[(E)-2-[(5Z)-4-isocyano-2,2-dimethyl-5-[1-(trifluoromethylsulfonyl)ethylidene]furan-3-yl]ethenyl]thieno[3,2-b]thiophen-2-yl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline
CID 58619326
N,N-bis(4-propoxyphenyl)-4-[2-[4-(4-propoxy-N-(4-propoxyphenyl)anilino)phenyl]-4,5-bis[4-[4-(3,3,3-trifluoropropoxy)-N-[4-(3,3,3-trifluoropropoxy)phenyl]anilino]phenyl]thiophen-3-yl]aniline
CID 134463566
4-[(E)-2-[5-[(E)-2-[5-[bis(trifluoromethylsulfonyl)methylidene]-4-isocyano-2,2-dimethylfuran-3-yl]ethenyl]thieno[3,2-b]thiophen-2-yl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline
CID 140502479
2,3,5,6-tetrafluoro-4-[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]phenol
CID 141704101
(Z)-3-[5-[4-[4-[2-[(Z)-2-cyanoprop-1-enyl]thieno[3,2-b]thiophen-5-yl]-N-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)phenyl]anilino]phenyl]thieno[3,2-b]thiophen-2-yl]-2-methylprop-2-enenitrile
CID 144600394
N-(4-butan-2-ylphenyl)-4-(5-methylthiophen-2-yl)-N-[4-(5-methylthiophen-2-yl)phenyl]aniline;4-butyl-N,N-bis[4-(5-methylthiophen-2-yl)phenyl]aniline;4-(4-hexyl-5-methylthiophen-2-yl)-N-[4-(4-hexyl-5-methylthiophen-2-yl)phenyl]-N-phenylaniline;N-(4-methoxyphenyl)-4-(5-methylthiophen-2-yl)-N-[4-(5-methylthiophen-2-yl)phenyl]aniline;4-(5-methylthiophen-2-yl)-N-[4-(5-methylthiophen-2-yl)phenyl]-N-phenylaniline;4-(5-methylthiophen-2-yl)-N-[4-(5-methylthiophen-2-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]aniline
CID 159506969
4-[(E)-2-[5-[(E)-2-[(5Z)-4-isocyano-2,2-dimethyl-5-[1-(trifluoromethylsulfonyl)ethylidene]furan-3-yl]ethenyl]thieno[3,2-b]thiophen-2-yl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline;methane
CID 160988102
2-methyl-N-(2-methyl-4-octoxyphenyl)-N-[4-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]-4-octoxyaniline;1,1,2,2,3,3,4,4,5-nonafluorohexane;tetrafluoromethane
CID 161437100

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3cc4sc5cc(-c6ccc(N(c7ccc(OC)cc7)c7ccc(OC)cc7)cc6)sc5c4s3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is SVQSVWRQDKLAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N2O4S3/c1-51-39-21-13-35(14-22-39)49(36-15-23-40(52-2)24-16-36)33-9-5-31(6-10-33)43-29-45-47(56-43)48-46(55-45)30-44(57-48)32-7-11-34(12-8-32)50(37-17-25-41(53-3)26-18-37)38-19-27-42(54-4)28-20-38/h5-30H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 803.04 g/mol, XLogP of 14.49, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132609878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).