2-[2-butyl-3-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-3-methyl-6-phenyldibenzofuran

C₅₃H₄₄O — CID 143905011

About 2-[2-butyl-3-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-3-methyl-6-phenyldibenzofuran

2-[2-butyl-3-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-3-methyl-6-phenyldibenzofuran (PubChem CID 143905011) has the molecular formula C₅₃H₄₄O and a molecular weight of 696.93 g/mol. Its IUPAC name is 2-[2-butyl-3-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-3-methyl-6-phenyldibenzofuran.

Molecular Properties

• Compound Name: 2-[2-butyl-3-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-3-methyl-6-phenyldibenzofuran
• PubChem CID: 143905011
• Molecular Formula: C₅₃H₄₄O
• Molecular Weight: 696.93 g/mol
• Exact Mass: 696.34
• IUPAC Name: 2-[2-butyl-3-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-3-methyl-6-phenyldibenzofuran
• SMILES: CCCCc1c(C2=CC=C(c3cc(-c4ccccc4)cc(-c4ccccc4)c3)CC2)cccc1-c1cc2c(cc1C)oc1c(-c3ccccc3)cccc12
• InChI: InChI=1S/C53H44O/c1-3-4-22-47-45(41-29-27-39(28-30-41)44-33-42(37-16-8-5-9-17-37)32-43(34-44)38-18-10-6-11-19-38)23-14-25-48(47)50-35-51-49-26-15-24-46(40-20-12-7-13-21-40)53(49)54-52(51)31-36(50)2/h5-21,23-27,29,31-35H,3-4,22,28,30H2,1-2H3
• InChIKey: WBQNMMULWPAFAY-UHFFFAOYSA-N
• XLogP: 15.17
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.93
LogP ≤ 5	15.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 2-[2-butyl-3-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-3-methyl-6-phenyldibenzofuran?

The IUPAC name of 2-[2-butyl-3-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-3-methyl-6-phenyldibenzofuran (CID 143905011) is 2-[2-butyl-3-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-3-methyl-6-phenyldibenzofuran.

What is the SMILES notation for 2-[2-butyl-3-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-3-methyl-6-phenyldibenzofuran?

The canonical SMILES for 2-[2-butyl-3-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-3-methyl-6-phenyldibenzofuran is CCCCc1c(C2=CC=C(c3cc(-c4ccccc4)cc(-c4ccccc4)c3)CC2)cccc1-c1cc2c(cc1C)oc1c(-c3ccccc3)cccc12.

What is the InChIKey of 2-[2-butyl-3-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-3-methyl-6-phenyldibenzofuran?

The InChIKey is WBQNMMULWPAFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H44O/c1-3-4-22-47-45(41-29-27-39(28-30-41)44-33-42(37-16-8-5-9-17-37)32-43(34-44)38-18-10-6-11-19-38)23-14-25-48(47)50-35-51-49-26-15-24-46(40-20-12-7-13-21-40)53(49)54-52(51)31-36(50)2/h5-21,23-27,29,31-35H,3-4,22,28,30H2,1-2H3.

What are the key properties of 2-[2-butyl-3-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-3-methyl-6-phenyldibenzofuran?

2-[2-butyl-3-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-3-methyl-6-phenyldibenzofuran has a molecular weight of 696.93 g/mol, XLogP of 15.17, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-butyl-3-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-3-methyl-6-phenyldibenzofuran is sourced from PubChem (CID 143905011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143905011 — identifiers, structure, computed properties (public domain)

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