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

C62H48O2 — CID 59413413

IUPAC2-[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
SMILESCc1ccc(-c2c(-c3ccc4c(c3)C(C)(C)c3cc5c(cc3-4)C(C)(C)c3cc4c(cc3-5)C(C)(C)c3cc(-c5ccc(-c6cc7ccccc7o6)cc5)ccc3-4)oc3ccccc23)cc1
InChIInChI=1S/C62H48O2/c1-35-16-18-38(19-17-35)58-44-13-9-11-15-56(44)64-59(58)41-25-27-43-46-32-54-48(34-52(46)61(4,5)50(43)29-41)47-33-51-45(31-53(47)62(54,6)7)42-26-24-39(28-49(42)60(51,2)3)36-20-22-37(23-21-36)57-30-40-12-8-10-14-55(40)63-57/h8-34H,1-7H3
InChIKeyRBNBMLDOBWDWPN-UHFFFAOYSA-N
MW825.06 g/mol
LogP17.07
Rot. Bonds4

About 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

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 (PubChem CID 59413413) has the molecular formula C62H48O2 and a molecular weight of 825.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID59413413
Molecular FormulaC62H48O2
Molecular Weight825.06 g/mol
Exact Mass824.37
IUPAC Name2-[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
SMILESCc1ccc(-c2c(-c3ccc4c(c3)C(C)(C)c3cc5c(cc3-4)C(C)(C)c3cc4c(cc3-5)C(C)(C)c3cc(-c5ccc(-c6cc7ccccc7o6)cc5)ccc3-4)oc3ccccc23)cc1
InChIInChI=1S/C62H48O2/c1-35-16-18-38(19-17-35)58-44-13-9-11-15-56(44)64-59(58)41-25-27-43-46-32-54-48(34-52(46)61(4,5)50(43)29-41)47-33-51-45(31-53(47)62(54,6)7)42-26-24-39(28-49(42)60(51,2)3)36-20-22-37(23-21-36)57-30-40-12-8-10-14-55(40)63-57/h8-34H,1-7H3
InChIKeyRBNBMLDOBWDWPN-UHFFFAOYSA-N
XLogP17.07
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.06
LogP ≤ 517.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 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-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
1-[10-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 129174040
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
10,10-dimethyl-2-[10-(3-phenylphenyl)anthracen-9-yl]indeno[1,2-b][1]benzofuran
CID 144856909
2-[10-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 144583239
2-[4-(3-methylphenyl)phenyl]-1-benzofuran
CID 132966930
9-bromoanthracene;9-bromo-10-(4-methylphenyl)anthracene;9-[4-[9,9-dimethyl-7-[10-(4-methylphenyl)anthracen-9-yl]fluoren-2-yl]phenyl]-10-(4-methylphenyl)anthracene;9-(4-methylphenyl)anthracene
CID 160689526
2-[9,9-dimethyl-7-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]fluoren-2-yl]naphtho[2,3-b][1]benzofuran
CID 144583462
[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
7,7-dimethyl-9-[3-(10-phenylanthracen-9-yl)phenyl]fluoreno[2,3-b][1]benzofuran
CID 130189425

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2c(-c3ccc4c(c3)C(C)(C)c3cc5c(cc3-4)C(C)(C)c3cc4c(cc3-5)C(C)(C)c3cc(-c5ccc(-c6cc7ccccc7o6)cc5)ccc3-4)oc3ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is RBNBMLDOBWDWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H48O2/c1-35-16-18-38(19-17-35)58-44-13-9-11-15-56(44)64-59(58)41-25-27-43-46-32-54-48(34-52(46)61(4,5)50(43)29-41)47-33-51-45(31-53(47)62(54,6)7)42-26-24-39(28-49(42)60(51,2)3)36-20-22-37(23-21-36)57-30-40-12-8-10-14-55(40)63-57/h8-34H,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 825.06 g/mol, XLogP of 17.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59413413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).