4-methyl-N-phenyl-N-[4-(7,11,14,14-tetramethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl)phenyl]aniline

C34H33N3S — CID 59793450

About 4-methyl-N-phenyl-N-[4-(7,11,14,14-tetramethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl)phenyl]aniline

4-methyl-N-phenyl-N-[4-(7,11,14,14-tetramethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl)phenyl]aniline (PubChem CID 59793450) has the molecular formula C34H33N3S and a molecular weight of 515.73 g/mol. Its IUPAC name is 4-methyl-N-phenyl-N-[4-(7,11,14,14-tetramethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 4-methyl-N-phenyl-N-[4-(7,11,14,14-tetramethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl)phenyl]aniline
• PubChem CID: 59793450
• Molecular Formula: C34H33N3S
• Molecular Weight: 515.73 g/mol
• Exact Mass: 515.24
• IUPAC Name: 4-methyl-N-phenyl-N-[4-(7,11,14,14-tetramethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl)phenyl]aniline
• SMILES: Cc1ccc(N(c2ccccc2)c2ccc(-c3sc(C)c4nc5c(nc34)C3CCC5(C)C3(C)C)cc2)cc1
• InChI: InChI=1S/C34H33N3S/c1-21-11-15-25(16-12-21)37(24-9-7-6-8-10-24)26-17-13-23(14-18-26)31-30-28(22(2)38-31)36-32-29(35-30)27-19-20-34(32,5)33(27,3)4/h6-18,27H,19-20H2,1-5H3
• InChIKey: HMQVHQKVGMMHSS-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 29.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.73
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-phenyl-N-[4-(7,11,14,14-tetramethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl)phenyl]aniline?

The IUPAC name of 4-methyl-N-phenyl-N-[4-(7,11,14,14-tetramethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl)phenyl]aniline (CID 59793450) is 4-methyl-N-phenyl-N-[4-(7,11,14,14-tetramethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl)phenyl]aniline.

What is the SMILES notation for 4-methyl-N-phenyl-N-[4-(7,11,14,14-tetramethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl)phenyl]aniline?

The canonical SMILES for 4-methyl-N-phenyl-N-[4-(7,11,14,14-tetramethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl)phenyl]aniline is Cc1ccc(N(c2ccccc2)c2ccc(-c3sc(C)c4nc5c(nc34)C3CCC5(C)C3(C)C)cc2)cc1.

What is the InChIKey of 4-methyl-N-phenyl-N-[4-(7,11,14,14-tetramethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl)phenyl]aniline?

The InChIKey is HMQVHQKVGMMHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3S/c1-21-11-15-25(16-12-21)37(24-9-7-6-8-10-24)26-17-13-23(14-18-26)31-30-28(22(2)38-31)36-32-29(35-30)27-19-20-34(32,5)33(27,3)4/h6-18,27H,19-20H2,1-5H3.

What are the key properties of 4-methyl-N-phenyl-N-[4-(7,11,14,14-tetramethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl)phenyl]aniline?

4-methyl-N-phenyl-N-[4-(7,11,14,14-tetramethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl)phenyl]aniline has a molecular weight of 515.73 g/mol, XLogP of 9.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-phenyl-N-[4-(7,11,14,14-tetramethyl-6-thia-3,9-diazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4,7,9-tetraen-5-yl)phenyl]aniline is sourced from PubChem (CID 59793450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).