2-[4-(5,5,15,15,22,25,25-heptamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)phenyl]-1-benzofuran

C48H40O — CID 59413380

IUPAC2-[4-(5,5,15,15,22,25,25-heptamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)phenyl]-1-benzofuran
SMILESCc1ccc2c(c1)C(C)(C)c1cc3c(cc1-2)C(C)(C)c1cc2c(cc1-3)C(C)(C)c1cc(-c3ccc(-c4cc5ccccc5o4)cc3)ccc1-2
InChIInChI=1S/C48H40O/c1-27-12-18-32-34-23-42-36(25-40(34)46(2,3)38(32)20-27)37-26-41-35(24-43(37)48(42,6)7)33-19-17-30(21-39(33)47(41,4)5)28-13-15-29(16-14-28)45-22-31-10-8-9-11-44(31)49-45/h8-26H,1-7H3
InChIKeyFNZNFSIGPLIWLS-UHFFFAOYSA-N
MW632.85 g/mol
LogP12.99
Rot. Bonds2

About 2-[4-(5,5,15,15,22,25,25-heptamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)phenyl]-1-benzofuran

2-[4-(5,5,15,15,22,25,25-heptamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)phenyl]-1-benzofuran (PubChem CID 59413380) has the molecular formula C48H40O and a molecular weight of 632.85 g/mol. Its IUPAC name is 2-[4-(5,5,15,15,22,25,25-heptamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)phenyl]-1-benzofuran.

Molecular Properties

Compound Name2-[4-(5,5,15,15,22,25,25-heptamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)phenyl]-1-benzofuran
PubChem CID59413380
Molecular FormulaC48H40O
Molecular Weight632.85 g/mol
Exact Mass632.31
IUPAC Name2-[4-(5,5,15,15,22,25,25-heptamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)phenyl]-1-benzofuran
SMILESCc1ccc2c(c1)C(C)(C)c1cc3c(cc1-2)C(C)(C)c1cc2c(cc1-3)C(C)(C)c1cc(-c3ccc(-c4cc5ccccc5o4)cc3)ccc1-2
InChIInChI=1S/C48H40O/c1-27-12-18-32-34-23-42-36(25-40(34)46(2,3)38(32)20-27)37-26-41-35(24-43(37)48(42,6)7)33-19-17-30(21-39(33)47(41,4)5)28-13-15-29(16-14-28)45-22-31-10-8-9-11-44(31)49-45/h8-26H,1-7H3
InChIKeyFNZNFSIGPLIWLS-UHFFFAOYSA-N
XLogP12.99
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.85
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-[4-(5,5,15,15,22,25,25-heptamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)phenyl]-1-benzofuran with MolForge

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Related Compounds

2-[22-[4-(1-benzofuran-2-yl)phenyl]-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-3-(4-methylphenyl)-1-benzofuran
CID 59413413
2-[22-(4-tert-butylphenyl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1-benzofuran
CID 59413412
2-[4-(3-methylphenyl)phenyl]-1-benzofuran
CID 132966930
6,6,12,12-tetramethyl-2-(4-methylphenyl)indeno[1,2-b]fluorene
CID 144585061
ethane;6,6,12,12-tetramethyl-2-(4-methylphenyl)indeno[1,2-b]fluorene
CID 144585060
2-(4-methylphenyl)-4-phenyl-6-[4-(7,9,9-trimethylfluoren-2-yl)phenyl]-1,3,5-triazine
CID 20724533
[4-[7-[3-[4-[3-(1-benzofuran-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluoren-3-yl]phenyl]-trimethylsilane
CID 177088254
2,9,9-trimethyl-7-[3-(7,9,9-trimethylfluoren-2-yl)phenyl]fluorene
CID 58943521
N-[3-(1-benzofuran-2-yl)phenyl]-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 122487904
9-[9,9-dimethyl-7-(7,9,9-trimethylfluoren-2-yl)fluoren-2-yl]phenanthrene
CID 143227241
9,9-dimethyl-2-(4-methylphenyl)fluorene;1-methyl-4-phenylbenzene;2,6,6,12,12-pentamethyl-7-phenylindeno[1,2-b]fluorene
CID 142541100
6-methyl-2-(4-phenylphenyl)-1-benzofuran
CID 21446826

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5,5,15,15,22,25,25-heptamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)phenyl]-1-benzofuran?
The IUPAC name of 2-[4-(5,5,15,15,22,25,25-heptamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)phenyl]-1-benzofuran (CID 59413380) is 2-[4-(5,5,15,15,22,25,25-heptamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)phenyl]-1-benzofuran.
What is the SMILES notation for 2-[4-(5,5,15,15,22,25,25-heptamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)phenyl]-1-benzofuran?
The canonical SMILES for 2-[4-(5,5,15,15,22,25,25-heptamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)phenyl]-1-benzofuran is Cc1ccc2c(c1)C(C)(C)c1cc3c(cc1-2)C(C)(C)c1cc2c(cc1-3)C(C)(C)c1cc(-c3ccc(-c4cc5ccccc5o4)cc3)ccc1-2.
What is the InChIKey of 2-[4-(5,5,15,15,22,25,25-heptamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)phenyl]-1-benzofuran?
The InChIKey is FNZNFSIGPLIWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40O/c1-27-12-18-32-34-23-42-36(25-40(34)46(2,3)38(32)20-27)37-26-41-35(24-43(37)48(42,6)7)33-19-17-30(21-39(33)47(41,4)5)28-13-15-29(16-14-28)45-22-31-10-8-9-11-44(31)49-45/h8-26H,1-7H3.
What are the key properties of 2-[4-(5,5,15,15,22,25,25-heptamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)phenyl]-1-benzofuran?
2-[4-(5,5,15,15,22,25,25-heptamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)phenyl]-1-benzofuran has a molecular weight of 632.85 g/mol, XLogP of 12.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,5,15,15,22,25,25-heptamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl)phenyl]-1-benzofuran is sourced from PubChem (CID 59413380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).