8-[3-[4-(2,3-dihydrodibenzothiophen-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C38H25N3S — CID 146325407

About 8-[3-[4-(2,3-dihydrodibenzothiophen-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

8-[3-[4-(2,3-dihydrodibenzothiophen-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 146325407) has the molecular formula C38H25N3S and a molecular weight of 555.71 g/mol. Its IUPAC name is 8-[3-[4-(2,3-dihydrodibenzothiophen-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

• Compound Name: 8-[3-[4-(2,3-dihydrodibenzothiophen-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• PubChem CID: 146325407
• Molecular Formula: C38H25N3S
• Molecular Weight: 555.71 g/mol
• Exact Mass: 555.18
• IUPAC Name: 8-[3-[4-(2,3-dihydrodibenzothiophen-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• SMILES: C1=c2sc3ccccc3c2=CC(c2ccc(-c3cccc(-c4nc5c(nc6ccccn65)c5ccccc45)c3)cc2)C1
• InChI: InChI=1S/C38H25N3S/c1-2-12-31-30(11-1)36(40-38-37(31)39-35-14-5-6-21-41(35)38)28-9-7-8-26(22-28)24-15-17-25(18-16-24)27-19-20-34-32(23-27)29-10-3-4-13-33(29)42-34/h1-18,20-23,27H,19H2
• InChIKey: CDNJVKIFDMBQLP-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 30.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.71
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-(2,3-dihydrodibenzothiophen-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The IUPAC name of 8-[3-[4-(2,3-dihydrodibenzothiophen-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 146325407) is 8-[3-[4-(2,3-dihydrodibenzothiophen-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

What is the SMILES notation for 8-[3-[4-(2,3-dihydrodibenzothiophen-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The canonical SMILES for 8-[3-[4-(2,3-dihydrodibenzothiophen-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is C1=c2sc3ccccc3c2=CC(c2ccc(-c3cccc(-c4nc5c(nc6ccccn65)c5ccccc45)c3)cc2)C1.

What is the InChIKey of 8-[3-[4-(2,3-dihydrodibenzothiophen-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The InChIKey is CDNJVKIFDMBQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25N3S/c1-2-12-31-30(11-1)36(40-38-37(31)39-35-14-5-6-21-41(35)38)28-9-7-8-26(22-28)24-15-17-25(18-16-24)27-19-20-34-32(23-27)29-10-3-4-13-33(29)42-34/h1-18,20-23,27H,19H2.

What are the key properties of 8-[3-[4-(2,3-dihydrodibenzothiophen-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

8-[3-[4-(2,3-dihydrodibenzothiophen-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 555.71 g/mol, XLogP of 8.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[4-(2,3-dihydrodibenzothiophen-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 146325407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).