2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)-phenylmethyl]furan-2-yl]-phenylmethylidene]cyclohexa-2,5-dien-1-one

C47H54O2 — CID 66827770

About 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)-phenylmethyl]furan-2-yl]-phenylmethylidene]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)-phenylmethyl]furan-2-yl]-phenylmethylidene]cyclohexa-2,5-dien-1-one (PubChem CID 66827770) has the molecular formula C47H54O2 and a molecular weight of 650.95 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)-phenylmethyl]furan-2-yl]-phenylmethylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

• Compound Name: 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)-phenylmethyl]furan-2-yl]-phenylmethylidene]cyclohexa-2,5-dien-1-one
• PubChem CID: 66827770
• Molecular Formula: C47H54O2
• Molecular Weight: 650.95 g/mol
• Exact Mass: 650.41
• IUPAC Name: 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)-phenylmethyl]furan-2-yl]-phenylmethylidene]cyclohexa-2,5-dien-1-one
• SMILES: C=c1c(C(C)(C)C)cc(=C(c2ccccc2)c2ccc(C(=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)c3ccccc3)o2)cc1C(C)(C)C
• InChI: InChI=1S/C47H54O2/c1-30-35(44(2,3)4)26-33(27-36(30)45(5,6)7)41(31-20-16-14-17-21-31)39-24-25-40(49-39)42(32-22-18-15-19-23-32)34-28-37(46(8,9)10)43(48)38(29-34)47(11,12)13/h14-29H,1H2,2-13H3
• InChIKey: KZNDPBOMSOUZSF-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 30.21 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.95
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)-phenylmethyl]furan-2-yl]-phenylmethylidene]cyclohexa-2,5-dien-1-one?

The IUPAC name of 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)-phenylmethyl]furan-2-yl]-phenylmethylidene]cyclohexa-2,5-dien-1-one (CID 66827770) is 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)-phenylmethyl]furan-2-yl]-phenylmethylidene]cyclohexa-2,5-dien-1-one.

What is the SMILES notation for 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)-phenylmethyl]furan-2-yl]-phenylmethylidene]cyclohexa-2,5-dien-1-one?

The canonical SMILES for 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)-phenylmethyl]furan-2-yl]-phenylmethylidene]cyclohexa-2,5-dien-1-one is C=c1c(C(C)(C)C)cc(=C(c2ccccc2)c2ccc(C(=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)c3ccccc3)o2)cc1C(C)(C)C.

What is the InChIKey of 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)-phenylmethyl]furan-2-yl]-phenylmethylidene]cyclohexa-2,5-dien-1-one?

The InChIKey is KZNDPBOMSOUZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54O2/c1-30-35(44(2,3)4)26-33(27-36(30)45(5,6)7)41(31-20-16-14-17-21-31)39-24-25-40(49-39)42(32-22-18-15-19-23-32)34-28-37(46(8,9)10)43(48)38(29-34)47(11,12)13/h14-29H,1H2,2-13H3.

What are the key properties of 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)-phenylmethyl]furan-2-yl]-phenylmethylidene]cyclohexa-2,5-dien-1-one?

2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)-phenylmethyl]furan-2-yl]-phenylmethylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 650.95 g/mol, XLogP of 10.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)-phenylmethyl]furan-2-yl]-phenylmethylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 66827770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).