4'-(2-chlorophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]

C39H23ClO — CID 138568930

About 4'-(2-chlorophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]

4'-(2-chlorophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene] (PubChem CID 138568930) has the molecular formula C39H23ClO and a molecular weight of 543.07 g/mol. Its IUPAC name is 4'-(2-chlorophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene].

Molecular Properties

• Compound Name: 4'-(2-chlorophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]
• PubChem CID: 138568930
• Molecular Formula: C39H23ClO
• Molecular Weight: 543.07 g/mol
• Exact Mass: 542.14
• IUPAC Name: 4'-(2-chlorophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]
• SMILES: Clc1ccccc1-c1cccc2c1-c1ccccc1C21c2ccc3ccccc3c2Oc2c1ccc1ccccc21
• InChI: InChI=1S/C39H23ClO/c40-35-19-8-6-14-28(35)29-16-9-18-32-36(29)30-15-5-7-17-31(30)39(32)33-22-20-24-10-1-3-12-26(24)37(33)41-38-27-13-4-2-11-25(27)21-23-34(38)39/h1-23H
• InChIKey: PPGYZKSDWIIQNT-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.07
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 4'-(2-chlorophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]?

The IUPAC name of 4'-(2-chlorophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene] (CID 138568930) is 4'-(2-chlorophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene].

What is the SMILES notation for 4'-(2-chlorophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]?

The canonical SMILES for 4'-(2-chlorophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene] is Clc1ccccc1-c1cccc2c1-c1ccccc1C21c2ccc3ccccc3c2Oc2c1ccc1ccccc21.

What is the InChIKey of 4'-(2-chlorophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]?

The InChIKey is PPGYZKSDWIIQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23ClO/c40-35-19-8-6-14-28(35)29-16-9-18-32-36(29)30-15-5-7-17-31(30)39(32)33-22-20-24-10-1-3-12-26(24)37(33)41-38-27-13-4-2-11-25(27)21-23-34(38)39/h1-23H.

What are the key properties of 4'-(2-chlorophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]?

4'-(2-chlorophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene] has a molecular weight of 543.07 g/mol, XLogP of 10.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-(2-chlorophenyl)spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene] is sourced from PubChem (CID 138568930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).