3-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2(7),3,5,8,10,12,14,16,18,21(26),22,24,27-tetradecaene

C39H23NS — CID 134428664

About 3-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2(7),3,5,8,10,12,14,16,18,21(26),22,24,27-tetradecaene

3-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2(7),3,5,8,10,12,14,16,18,21(26),22,24,27-tetradecaene (PubChem CID 134428664) has the molecular formula C39H23NS and a molecular weight of 537.69 g/mol. Its IUPAC name is 3-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2(7),3,5,8,10,12,14,16,18,21(26),22,24,27-tetradecaene.

Molecular Properties

• Compound Name: 3-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2(7),3,5,8,10,12,14,16,18,21(26),22,24,27-tetradecaene
• PubChem CID: 134428664
• Molecular Formula: C39H23NS
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.16
• IUPAC Name: 3-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2(7),3,5,8,10,12,14,16,18,21(26),22,24,27-tetradecaene
• SMILES: c1ccc2c(c1)-c1ccccc1-c1c(ccc3ncccc13)-c1c-2cccc1-c1cccc2c1sc1ccccc12
• InChI: InChI=1S/C39H23NS/c1-2-11-26-24(10-1)25-12-3-4-14-28(25)38-33-19-9-23-40-35(33)22-21-34(38)37-29(26)15-7-16-30(37)32-18-8-17-31-27-13-5-6-20-36(27)41-39(31)32/h1-23H/b25-24-,29-26-,37-34+,38-28-
• InChIKey: SKMBPYJRTVXUTI-OLCOBXJNSA-N
• XLogP: 11.25
• TPSA: 12.89 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2(7),3,5,8,10,12,14,16,18,21(26),22,24,27-tetradecaene?

The IUPAC name of 3-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2(7),3,5,8,10,12,14,16,18,21(26),22,24,27-tetradecaene (CID 134428664) is 3-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2(7),3,5,8,10,12,14,16,18,21(26),22,24,27-tetradecaene.

What is the SMILES notation for 3-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2(7),3,5,8,10,12,14,16,18,21(26),22,24,27-tetradecaene?

The canonical SMILES for 3-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2(7),3,5,8,10,12,14,16,18,21(26),22,24,27-tetradecaene is c1ccc2c(c1)-c1ccccc1-c1c(ccc3ncccc13)-c1c-2cccc1-c1cccc2c1sc1ccccc12.

What is the InChIKey of 3-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2(7),3,5,8,10,12,14,16,18,21(26),22,24,27-tetradecaene?

The InChIKey is SKMBPYJRTVXUTI-OLCOBXJNSA-N. The full InChI is InChI=1S/C39H23NS/c1-2-11-26-24(10-1)25-12-3-4-14-28(25)38-33-19-9-23-40-35(33)22-21-34(38)37-29(26)15-7-16-30(37)32-18-8-17-31-27-13-5-6-20-36(27)41-39(31)32/h1-23H/b25-24-,29-26-,37-34+,38-28-.

What are the key properties of 3-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2(7),3,5,8,10,12,14,16,18,21(26),22,24,27-tetradecaene?

3-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2(7),3,5,8,10,12,14,16,18,21(26),22,24,27-tetradecaene has a molecular weight of 537.69 g/mol, XLogP of 11.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-dibenzothiophen-4-yl-25-azahexacyclo[18.8.0.02,7.08,13.014,19.021,26]octacosa-1(20),2(7),3,5,8,10,12,14,16,18,21(26),22,24,27-tetradecaene is sourced from PubChem (CID 134428664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).