5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cycloheptane]

C44H36O — CID 177083169

About 5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cycloheptane]

5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cycloheptane] (PubChem CID 177083169) has the molecular formula C44H36O and a molecular weight of 580.77 g/mol. Its IUPAC name is 5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cycloheptane].

Molecular Properties

• Compound Name: 5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cycloheptane]
• PubChem CID: 177083169
• Molecular Formula: C44H36O
• Molecular Weight: 580.77 g/mol
• Exact Mass: 580.28
• IUPAC Name: 5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cycloheptane]
• SMILES: C1=CC(c2ccccc2)(c2ccc(-c3ccccc3)cc2)Oc2c1c1c(c3ccccc23)-c2ccccc2C12CCCCCC2
• InChI: InChI=1S/C44H36O/c1-2-14-29-43(28-13-1)39-22-12-11-21-37(39)40-35-19-9-10-20-36(35)42-38(41(40)43)27-30-44(45-42,33-17-7-4-8-18-33)34-25-23-32(24-26-34)31-15-5-3-6-16-31/h3-12,15-27,30H,1-2,13-14,28-29H2
• InChIKey: BFEMLDCVSMONBC-UHFFFAOYSA-N
• XLogP: 11.48
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.77
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cycloheptane]?

The IUPAC name of 5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cycloheptane] (CID 177083169) is 5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cycloheptane].

What is the SMILES notation for 5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cycloheptane]?

The canonical SMILES for 5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cycloheptane] is C1=CC(c2ccccc2)(c2ccc(-c3ccccc3)cc2)Oc2c1c1c(c3ccccc23)-c2ccccc2C12CCCCCC2.

What is the InChIKey of 5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cycloheptane]?

The InChIKey is BFEMLDCVSMONBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36O/c1-2-14-29-43(28-13-1)39-22-12-11-21-37(39)40-35-19-9-10-20-36(35)42-38(41(40)43)27-30-44(45-42,33-17-7-4-8-18-33)34-25-23-32(24-26-34)31-15-5-3-6-16-31/h3-12,15-27,30H,1-2,13-14,28-29H2.

What are the key properties of 5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cycloheptane]?

5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cycloheptane] has a molecular weight of 580.77 g/mol, XLogP of 11.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cycloheptane] is sourced from PubChem (CID 177083169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).