6-dibenzothiophen-4-yl-25,27-diazahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene

C38H22N2S — CID 134428777

About 6-dibenzothiophen-4-yl-25,27-diazahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene

6-dibenzothiophen-4-yl-25,27-diazahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene (PubChem CID 134428777) has the molecular formula C38H22N2S and a molecular weight of 538.68 g/mol. Its IUPAC name is 6-dibenzothiophen-4-yl-25,27-diazahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene.

Molecular Properties

• Compound Name: 6-dibenzothiophen-4-yl-25,27-diazahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
• PubChem CID: 134428777
• Molecular Formula: C38H22N2S
• Molecular Weight: 538.68 g/mol
• Exact Mass: 538.15
• IUPAC Name: 6-dibenzothiophen-4-yl-25,27-diazahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
• SMILES: c1ccc2c(c1)-c1ccccc1-c1c(cnc3ncccc13)-c1cccc(-c3cccc4c3sc3ccccc34)c1-2
• InChI: InChI=1S/C38H22N2S/c1-3-13-26-23(10-1)24-11-2-4-14-27(24)36-32-19-9-21-39-38(32)40-22-33(36)29-16-7-15-28(35(26)29)31-18-8-17-30-25-12-5-6-20-34(25)41-37(30)31/h1-22H/b24-23-,33-29-,35-26-,36-27-
• InChIKey: LSSKGVZBJLINHC-AQLHPALSSA-N
• XLogP: 10.65
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.68
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-dibenzothiophen-4-yl-25,27-diazahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene?

The IUPAC name of 6-dibenzothiophen-4-yl-25,27-diazahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene (CID 134428777) is 6-dibenzothiophen-4-yl-25,27-diazahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene.

What is the SMILES notation for 6-dibenzothiophen-4-yl-25,27-diazahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene?

The canonical SMILES for 6-dibenzothiophen-4-yl-25,27-diazahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene is c1ccc2c(c1)-c1ccccc1-c1c(cnc3ncccc13)-c1cccc(-c3cccc4c3sc3ccccc34)c1-2.

What is the InChIKey of 6-dibenzothiophen-4-yl-25,27-diazahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene?

The InChIKey is LSSKGVZBJLINHC-AQLHPALSSA-N. The full InChI is InChI=1S/C38H22N2S/c1-3-13-26-23(10-1)24-11-2-4-14-27(24)36-32-19-9-21-39-38(32)40-22-33(36)29-16-7-15-28(35(26)29)31-18-8-17-30-25-12-5-6-20-34(25)41-37(30)31/h1-22H/b24-23-,33-29-,35-26-,36-27-.

What are the key properties of 6-dibenzothiophen-4-yl-25,27-diazahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene?

6-dibenzothiophen-4-yl-25,27-diazahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene has a molecular weight of 538.68 g/mol, XLogP of 10.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-dibenzothiophen-4-yl-25,27-diazahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(28),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene is sourced from PubChem (CID 134428777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).