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

C53H44O — CID 143905011

IUPAC2-[2-butyl-3-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-3-methyl-6-phenyldibenzofuran
SMILESCCCCc1c(C2=CC=C(c3cc(-c4ccccc4)cc(-c4ccccc4)c3)CC2)cccc1-c1cc2c(cc1C)oc1c(-c3ccccc3)cccc12
InChIInChI=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
InChIKeyWBQNMMULWPAFAY-UHFFFAOYSA-N
MW696.93 g/mol
LogP15.17
Rot. Bonds9

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 Name2-[2-butyl-3-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-3-methyl-6-phenyldibenzofuran
PubChem CID143905011
Molecular FormulaC53H44O
Molecular Weight696.93 g/mol
Exact Mass696.34
IUPAC Name2-[2-butyl-3-[4-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-3-methyl-6-phenyldibenzofuran
SMILESCCCCc1c(C2=CC=C(c3cc(-c4ccccc4)cc(-c4ccccc4)c3)CC2)cccc1-c1cc2c(cc1C)oc1c(-c3ccccc3)cccc12
InChIInChI=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
InChIKeyWBQNMMULWPAFAY-UHFFFAOYSA-N
XLogP15.17
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.93
LogP ≤ 515.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

4-(3-dibenzofuran-4-yl-5-phenylphenyl)dibenzofuran
CID 122451689
4-[3-(4-methylphenyl)-5-phenylphenyl]dibenzofuran
CID 70812680
4-phenyl-N-(4-phenylcyclohexa-1,3-dien-1-yl)-N-[4-[3-(4-phenyldibenzofuran-2-yl)phenyl]phenyl]aniline
CID 129311258
N-(4-dibenzofuran-2-ylcyclohexa-1,3-dien-1-yl)-N-phenyl-4-(5-phenylnaphtho[1,2-b][1]benzofuran-10-yl)aniline
CID 167143304
7,7-dimethyl-4-phenylfluoreno[2,3-b][1]benzofuran
CID 158538604
4-[3-(2-benzylphenyl)-4-methylphenyl]-N-(4-dibenzofuran-4-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 144661291
3-butyl-6-[10-(7-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran
CID 166930342
6-[3-(3-chlorophenyl)phenyl]-2,3-diphenyldibenzofuran
CID 170551343
N-[4-[10-(4-phenylcyclohexa-1,3-dien-1-yl)naphtho[1,2-b][1]benzofuran-5-yl]phenyl]-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 167143336
N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]cyclohexa-1,3-dien-1-yl]-N-(4-dibenzofuran-4-ylphenyl)-4-phenylaniline
CID 154947312
6-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 170187740
4-[3-bromo-5-(3,5-diphenylphenyl)phenyl]dibenzofuran
CID 142380750

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).