5-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-9-methyl-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene

C29H17F6N3S — CID 59358644

About 5-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-9-methyl-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene

5-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-9-methyl-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene (PubChem CID 59358644) has the molecular formula C29H17F6N3S and a molecular weight of 553.53 g/mol. Its IUPAC name is 5-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-9-methyl-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene.

Molecular Properties

• Compound Name: 5-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-9-methyl-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene
• PubChem CID: 59358644
• Molecular Formula: C29H17F6N3S
• Molecular Weight: 553.53 g/mol
• Exact Mass: 553.10
• IUPAC Name: 5-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-9-methyl-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene
• SMILES: Cc1cc2c3ccccc3n3ncc(C(n4c5ccccc5c5ccccc54)(C(F)(F)F)C(F)(F)F)c3c2s1
• InChI: InChI=1S/C29H17F6N3S/c1-16-14-20-19-10-4-7-13-24(19)38-25(26(20)39-16)21(15-36-38)27(28(30,31)32,29(33,34)35)37-22-11-5-2-8-17(22)18-9-3-6-12-23(18)37/h2-15H,1H3
• InChIKey: GMHBGEYIBONIJP-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 22.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.53
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-9-methyl-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene?

The IUPAC name of 5-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-9-methyl-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene (CID 59358644) is 5-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-9-methyl-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene.

What is the SMILES notation for 5-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-9-methyl-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene?

The canonical SMILES for 5-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-9-methyl-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene is Cc1cc2c3ccccc3n3ncc(C(n4c5ccccc5c5ccccc54)(C(F)(F)F)C(F)(F)F)c3c2s1.

What is the InChIKey of 5-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-9-methyl-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene?

The InChIKey is GMHBGEYIBONIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17F6N3S/c1-16-14-20-19-10-4-7-13-24(19)38-25(26(20)39-16)21(15-36-38)27(28(30,31)32,29(33,34)35)37-22-11-5-2-8-17(22)18-9-3-6-12-23(18)37/h2-15H,1H3.

What are the key properties of 5-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-9-methyl-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene?

5-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-9-methyl-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene has a molecular weight of 553.53 g/mol, XLogP of 8.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-9-methyl-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene is sourced from PubChem (CID 59358644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).