5,5-bis(4-methylphenyl)-1',1'-diphenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]

C51H42O — CID 122674494

About 5,5-bis(4-methylphenyl)-1',1'-diphenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]

5,5-bis(4-methylphenyl)-1',1'-diphenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane] (PubChem CID 122674494) has the molecular formula C51H42O and a molecular weight of 670.90 g/mol. Its IUPAC name is 5,5-bis(4-methylphenyl)-1',1'-diphenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane].

Molecular Properties

• Compound Name: 5,5-bis(4-methylphenyl)-1',1'-diphenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]
• PubChem CID: 122674494
• Molecular Formula: C51H42O
• Molecular Weight: 670.90 g/mol
• Exact Mass: 670.32
• IUPAC Name: 5,5-bis(4-methylphenyl)-1',1'-diphenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]
• SMILES: Cc1ccc(C2(c3ccc(C)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C42CCC(c3ccccc3)(c3ccccc3)CC2)cc1
• InChI: InChI=1S/C51H42O/c1-35-21-25-39(26-22-35)51(40-27-23-36(2)24-28-40)30-29-44-47-46(41-17-9-10-18-42(41)48(44)52-51)43-19-11-12-20-45(43)50(47)33-31-49(32-34-50,37-13-5-3-6-14-37)38-15-7-4-8-16-38/h3-30H,31-34H2,1-2H3
• InChIKey: KUYASLUGIHKOBD-UHFFFAOYSA-N
• XLogP: 12.63
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.90
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

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

The IUPAC name of 5,5-bis(4-methylphenyl)-1',1'-diphenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane] (CID 122674494) is 5,5-bis(4-methylphenyl)-1',1'-diphenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane].

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

The canonical SMILES for 5,5-bis(4-methylphenyl)-1',1'-diphenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane] is Cc1ccc(C2(c3ccc(C)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C42CCC(c3ccccc3)(c3ccccc3)CC2)cc1.

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

The InChIKey is KUYASLUGIHKOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42O/c1-35-21-25-39(26-22-35)51(40-27-23-36(2)24-28-40)30-29-44-47-46(41-17-9-10-18-42(41)48(44)52-51)43-19-11-12-20-45(43)50(47)33-31-49(32-34-50,37-13-5-3-6-14-37)38-15-7-4-8-16-38/h3-30H,31-34H2,1-2H3.

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

5,5-bis(4-methylphenyl)-1',1'-diphenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane] has a molecular weight of 670.90 g/mol, XLogP of 12.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-bis(4-methylphenyl)-1',1'-diphenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane] is sourced from PubChem (CID 122674494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).