21-dibenzofuran-1-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene

C38H22N2OS — CID 176627588

About 21-dibenzofuran-1-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene

21-dibenzofuran-1-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene (PubChem CID 176627588) has the molecular formula C38H22N2OS and a molecular weight of 554.67 g/mol. Its IUPAC name is 21-dibenzofuran-1-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene.

Molecular Properties

• Compound Name: 21-dibenzofuran-1-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
• PubChem CID: 176627588
• Molecular Formula: C38H22N2OS
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.15
• IUPAC Name: 21-dibenzofuran-1-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
• SMILES: c1ccc(-c2cccc3c2c2c4cccc5c4n(c2n3-c2cccc3oc4ccccc4c23)-c2ccccc2S5)cc1
• InChI: InChI=1S/C38H22N2OS/c1-2-11-23(12-3-1)24-14-8-17-29-35(24)36-26-15-9-22-33-37(26)40(27-16-5-7-21-32(27)42-33)38(36)39(29)28-18-10-20-31-34(28)25-13-4-6-19-30(25)41-31/h1-22H
• InChIKey: GNSZGNJOXPBCFO-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 23.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 21-dibenzofuran-1-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?

The IUPAC name of 21-dibenzofuran-1-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene (CID 176627588) is 21-dibenzofuran-1-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene.

What is the SMILES notation for 21-dibenzofuran-1-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?

The canonical SMILES for 21-dibenzofuran-1-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene is c1ccc(-c2cccc3c2c2c4cccc5c4n(c2n3-c2cccc3oc4ccccc4c23)-c2ccccc2S5)cc1.

What is the InChIKey of 21-dibenzofuran-1-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?

The InChIKey is GNSZGNJOXPBCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N2OS/c1-2-11-23(12-3-1)24-14-8-17-29-35(24)36-26-15-9-22-33-37(26)40(27-16-5-7-21-32(27)42-33)38(36)39(29)28-18-10-20-31-34(28)25-13-4-6-19-30(25)41-31/h1-22H.

What are the key properties of 21-dibenzofuran-1-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?

21-dibenzofuran-1-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene has a molecular weight of 554.67 g/mol, XLogP of 10.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-dibenzofuran-1-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene is sourced from PubChem (CID 176627588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).