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

C51H46O — CID 59413412

IUPAC2-[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
SMILESCC(C)(C)c1ccc(-c2ccc3c(c2)C(C)(C)c2cc4c(cc2-3)C(C)(C)c2cc3c(cc2-4)C(C)(C)c2cc(-c4cc5ccccc5o4)ccc2-3)cc1
InChIInChI=1S/C51H46O/c1-48(2,3)33-18-14-29(15-19-33)30-16-20-34-36-25-44-38(27-42(36)49(4,5)40(34)22-30)39-28-43-37(26-45(39)51(44,8)9)35-21-17-32(23-41(35)50(43,6)7)47-24-31-12-10-11-13-46(31)52-47/h10-28H,1-9H3
InChIKeyVNAROFCEHJBTBR-UHFFFAOYSA-N
MW674.93 g/mol
LogP13.98
Rot. Bonds2

About 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

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 (PubChem CID 59413412) has the molecular formula C51H46O and a molecular weight of 674.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID59413412
Molecular FormulaC51H46O
Molecular Weight674.93 g/mol
Exact Mass674.35
IUPAC Name2-[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
SMILESCC(C)(C)c1ccc(-c2ccc3c(c2)C(C)(C)c2cc4c(cc2-3)C(C)(C)c2cc3c(cc2-4)C(C)(C)c2cc(-c4cc5ccccc5o4)ccc2-3)cc1
InChIInChI=1S/C51H46O/c1-48(2,3)33-18-14-29(15-19-33)30-16-20-34-36-25-44-38(27-42(36)49(4,5)40(34)22-30)39-28-43-37(26-45(39)51(44,8)9)35-21-17-32(23-41(35)50(43,6)7)47-24-31-12-10-11-13-46(31)52-47/h10-28H,1-9H3
InChIKeyVNAROFCEHJBTBR-UHFFFAOYSA-N
XLogP13.98
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.93
LogP ≤ 513.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 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 with MolForge

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Related Compounds

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
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-(4-tert-butylphenyl)-9,9-dimethyl-7-(3,9,9-trimethylfluoren-2-yl)fluorene
CID 59782412
[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-tert-butyl-7-[4-[9,9-dimethyl-7-(3-phenylphenyl)fluoren-2-yl]phenyl]-9,9-dimethylfluorene
CID 58881044
N-[3-(1-benzofuran-2-yl)phenyl]-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 122487904
2-[3,6,8-tris(4-tert-butylphenyl)pyren-1-yl]-1-benzofuran
CID 59390421
2-(5,5,15,15,25,25-hexamethyl-22-phenyl-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)-1,3-benzoxazole
CID 59413426
2-[9,9-dimethyl-7-[4-[4-(4-naphthalen-2-ylphenyl)phenyl]phenyl]fluoren-2-yl]-9,9-dimethyl-7-[4-[4-(4-naphthalen-2-ylphenyl)phenyl]phenyl]fluorene
CID 123193635
N-(4-tert-butylphenyl)-N-[4-[7-[4-(4-tert-butyl-N-pyren-1-ylanilino)phenyl]-9,9-dimethylfluoren-2-yl]phenyl]pyren-1-amine
CID 58905963
9-[7-(4-tert-butylphenyl)-9,9-dimethylfluoren-2-yl]-10-(2-naphthalen-2-ylphenyl)anthracene
CID 140808444
6-(1-benzofuran-2-yl)-N-(4-tert-butylphenyl)-N-(4-methylphenyl)naphthalen-2-amine
CID 171422549

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(-c2ccc3c(c2)C(C)(C)c2cc4c(cc2-3)C(C)(C)c2cc3c(cc2-4)C(C)(C)c2cc(-c4cc5ccccc5o4)ccc2-3)cc1.
What is the InChIKey of 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?
The InChIKey is VNAROFCEHJBTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H46O/c1-48(2,3)33-18-14-29(15-19-33)30-16-20-34-36-25-44-38(27-42(36)49(4,5)40(34)22-30)39-28-43-37(26-45(39)51(44,8)9)35-21-17-32(23-41(35)50(43,6)7)47-24-31-12-10-11-13-46(31)52-47/h10-28H,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 674.93 g/mol, XLogP of 13.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59413412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).