4'-dibenzofuran-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]

C43H25NOS — CID 135140198

About 4'-dibenzofuran-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]

4'-dibenzofuran-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene] (PubChem CID 135140198) has the molecular formula C43H25NOS and a molecular weight of 603.75 g/mol. Its IUPAC name is 4'-dibenzofuran-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene].

Molecular Properties

• Compound Name: 4'-dibenzofuran-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]
• PubChem CID: 135140198
• Molecular Formula: C43H25NOS
• Molecular Weight: 603.75 g/mol
• Exact Mass: 603.17
• IUPAC Name: 4'-dibenzofuran-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]
• SMILES: c1ccc2c(c1)Sc1c(-c3ccc4oc5ccccc5c4c3)cccc1C21c2ccccc2-n2c3ccccc3c3cccc1c32
• InChI: InChI=1S/C43H25NOS/c1-5-19-36-28(11-1)30-14-10-17-34-41(30)44(36)37-20-6-3-15-32(37)43(34)33-16-4-8-22-40(33)46-42-27(13-9-18-35(42)43)26-23-24-39-31(25-26)29-12-2-7-21-38(29)45-39/h1-25H
• InChIKey: OBKOHEJOABLTGA-UHFFFAOYSA-N
• XLogP: 11.51
• TPSA: 18.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.75
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4'-dibenzofuran-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]?

The IUPAC name of 4'-dibenzofuran-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene] (CID 135140198) is 4'-dibenzofuran-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene].

What is the SMILES notation for 4'-dibenzofuran-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]?

The canonical SMILES for 4'-dibenzofuran-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene] is c1ccc2c(c1)Sc1c(-c3ccc4oc5ccccc5c4c3)cccc1C21c2ccccc2-n2c3ccccc3c3cccc1c32.

What is the InChIKey of 4'-dibenzofuran-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]?

The InChIKey is OBKOHEJOABLTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25NOS/c1-5-19-36-28(11-1)30-14-10-17-34-41(30)44(36)37-20-6-3-15-32(37)43(34)33-16-4-8-22-40(33)46-42-27(13-9-18-35(42)43)26-23-24-39-31(25-26)29-12-2-7-21-38(29)45-39/h1-25H.

What are the key properties of 4'-dibenzofuran-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]?

4'-dibenzofuran-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene] has a molecular weight of 603.75 g/mol, XLogP of 11.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-dibenzofuran-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene] is sourced from PubChem (CID 135140198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).