4-methyl-N-[4-[8-[4-(N-(4-methylphenyl)anilino)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]phenyl]-N-phenylaniline

C44H32N6S2 — CID 102032442

IUPAC4-methyl-N-[4-[8-[4-(N-(4-methylphenyl)anilino)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]phenyl]-N-phenylaniline
SMILESCc1ccc(N(c2ccccc2)c2ccc(-c3c4c(c(-c5ccc(N(c6ccccc6)c6ccc(C)cc6)cc5)c5nsnc35)N=S=N4)cc2)cc1
InChIInChI=1S/C44H32N6S2/c1-29-13-21-35(22-14-29)49(33-9-5-3-6-10-33)37-25-17-31(18-26-37)39-41-43(47-51-45-41)40(44-42(39)46-52-48-44)32-19-27-38(28-20-32)50(34-11-7-4-8-12-34)36-23-15-30(2)16-24-36/h3-28H,1-2H3
InChIKeyAKWLRACSKKAPJY-UHFFFAOYSA-N
MW708.92 g/mol
LogP13.31
Rot. Bonds8

About 4-methyl-N-[4-[8-[4-(N-(4-methylphenyl)anilino)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]phenyl]-N-phenylaniline

4-methyl-N-[4-[8-[4-(N-(4-methylphenyl)anilino)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]phenyl]-N-phenylaniline (PubChem CID 102032442) has the molecular formula C44H32N6S2 and a molecular weight of 708.92 g/mol. Its IUPAC name is 4-methyl-N-[4-[8-[4-(N-(4-methylphenyl)anilino)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]phenyl]-N-phenylaniline.

Molecular Properties

Compound Name4-methyl-N-[4-[8-[4-(N-(4-methylphenyl)anilino)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]phenyl]-N-phenylaniline
PubChem CID102032442
Molecular FormulaC44H32N6S2
Molecular Weight708.92 g/mol
Exact Mass708.21
IUPAC Name4-methyl-N-[4-[8-[4-(N-(4-methylphenyl)anilino)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]phenyl]-N-phenylaniline
SMILESCc1ccc(N(c2ccccc2)c2ccc(-c3c4c(c(-c5ccc(N(c6ccccc6)c6ccc(C)cc6)cc5)c5nsnc35)N=S=N4)cc2)cc1
InChIInChI=1S/C44H32N6S2/c1-29-13-21-35(22-14-29)49(33-9-5-3-6-10-33)37-25-17-31(18-26-37)39-41-43(47-51-45-41)40(44-42(39)46-52-48-44)32-19-27-38(28-20-32)50(34-11-7-4-8-12-34)36-23-15-30(2)16-24-36/h3-28H,1-2H3
InChIKeyAKWLRACSKKAPJY-UHFFFAOYSA-N
XLogP13.31
TPSA56.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.92
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-methyl-N-[4-[8-[4-(N-(4-methylphenyl)anilino)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]phenyl]-N-phenylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[8-[4-(N-(4-methylphenyl)anilino)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]phenyl]-N-phenylaniline?
The IUPAC name of 4-methyl-N-[4-[8-[4-(N-(4-methylphenyl)anilino)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]phenyl]-N-phenylaniline (CID 102032442) is 4-methyl-N-[4-[8-[4-(N-(4-methylphenyl)anilino)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]phenyl]-N-phenylaniline.
What is the SMILES notation for 4-methyl-N-[4-[8-[4-(N-(4-methylphenyl)anilino)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]phenyl]-N-phenylaniline?
The canonical SMILES for 4-methyl-N-[4-[8-[4-(N-(4-methylphenyl)anilino)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]phenyl]-N-phenylaniline is Cc1ccc(N(c2ccccc2)c2ccc(-c3c4c(c(-c5ccc(N(c6ccccc6)c6ccc(C)cc6)cc5)c5nsnc35)N=S=N4)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-[8-[4-(N-(4-methylphenyl)anilino)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]phenyl]-N-phenylaniline?
The InChIKey is AKWLRACSKKAPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N6S2/c1-29-13-21-35(22-14-29)49(33-9-5-3-6-10-33)37-25-17-31(18-26-37)39-41-43(47-51-45-41)40(44-42(39)46-52-48-44)32-19-27-38(28-20-32)50(34-11-7-4-8-12-34)36-23-15-30(2)16-24-36/h3-28H,1-2H3.
What are the key properties of 4-methyl-N-[4-[8-[4-(N-(4-methylphenyl)anilino)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]phenyl]-N-phenylaniline?
4-methyl-N-[4-[8-[4-(N-(4-methylphenyl)anilino)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]phenyl]-N-phenylaniline has a molecular weight of 708.92 g/mol, XLogP of 13.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[8-[4-(N-(4-methylphenyl)anilino)phenyl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaen-2-yl]phenyl]-N-phenylaniline is sourced from PubChem (CID 102032442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).