2-[4-[5,5,15,15,25,25-hexamethyl-22-(3-pyridin-3-yl-1-benzofuran-2-yl)-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]-1,3-benzoxazole

C59H44N2O2 — CID 59413435

IUPAC2-[4-[5,5,15,15,25,25-hexamethyl-22-(3-pyridin-3-yl-1-benzofuran-2-yl)-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]-1,3-benzoxazole
SMILESCC1(C)c2cc(-c3ccc(-c4nc5ccccc5o4)cc3)ccc2-c2cc3c(cc21)-c1cc2c(cc1C3(C)C)-c1ccc(-c3oc4ccccc4c3-c3cccnc3)cc1C2(C)C
InChIInChI=1S/C59H44N2O2/c1-57(2)45-26-35(33-17-19-34(20-18-33)56-61-51-14-8-10-16-53(51)63-56)21-23-38(45)41-28-49-43(30-47(41)57)44-31-48-42(29-50(44)59(49,5)6)39-24-22-36(27-46(39)58(48,3)4)55-54(37-12-11-25-60-32-37)40-13-7-9-15-52(40)62-55/h7-32H,1-6H3
InChIKeyLOXSIIYTONGRSM-UHFFFAOYSA-N
MW813.01 g/mol
LogP15.56
Rot. Bonds4

About 2-[4-[5,5,15,15,25,25-hexamethyl-22-(3-pyridin-3-yl-1-benzofuran-2-yl)-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]-1,3-benzoxazole

2-[4-[5,5,15,15,25,25-hexamethyl-22-(3-pyridin-3-yl-1-benzofuran-2-yl)-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]-1,3-benzoxazole (PubChem CID 59413435) has the molecular formula C59H44N2O2 and a molecular weight of 813.01 g/mol. Its IUPAC name is 2-[4-[5,5,15,15,25,25-hexamethyl-22-(3-pyridin-3-yl-1-benzofuran-2-yl)-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]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[5,5,15,15,25,25-hexamethyl-22-(3-pyridin-3-yl-1-benzofuran-2-yl)-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]-1,3-benzoxazole
PubChem CID59413435
Molecular FormulaC59H44N2O2
Molecular Weight813.01 g/mol
Exact Mass812.34
IUPAC Name2-[4-[5,5,15,15,25,25-hexamethyl-22-(3-pyridin-3-yl-1-benzofuran-2-yl)-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]-1,3-benzoxazole
SMILESCC1(C)c2cc(-c3ccc(-c4nc5ccccc5o4)cc3)ccc2-c2cc3c(cc21)-c1cc2c(cc1C3(C)C)-c1ccc(-c3oc4ccccc4c3-c3cccnc3)cc1C2(C)C
InChIInChI=1S/C59H44N2O2/c1-57(2)45-26-35(33-17-19-34(20-18-33)56-61-51-14-8-10-16-53(51)63-56)21-23-38(45)41-28-49-43(30-47(41)57)44-31-48-42(29-50(44)59(49,5)6)39-24-22-36(27-46(39)58(48,3)4)55-54(37-12-11-25-60-32-37)40-13-7-9-15-52(40)62-55/h7-32H,1-6H3
InChIKeyLOXSIIYTONGRSM-UHFFFAOYSA-N
XLogP15.56
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.01
LogP ≤ 515.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[5,5,15,15,25,25-hexamethyl-22-(3-pyridin-3-yl-1-benzofuran-2-yl)-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]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5,5,15,15,25,25-hexamethyl-22-(3-pyridin-3-yl-1-benzofuran-2-yl)-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]-1,3-benzoxazole?
The IUPAC name of 2-[4-[5,5,15,15,25,25-hexamethyl-22-(3-pyridin-3-yl-1-benzofuran-2-yl)-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]-1,3-benzoxazole (CID 59413435) is 2-[4-[5,5,15,15,25,25-hexamethyl-22-(3-pyridin-3-yl-1-benzofuran-2-yl)-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]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[5,5,15,15,25,25-hexamethyl-22-(3-pyridin-3-yl-1-benzofuran-2-yl)-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]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[5,5,15,15,25,25-hexamethyl-22-(3-pyridin-3-yl-1-benzofuran-2-yl)-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]-1,3-benzoxazole is CC1(C)c2cc(-c3ccc(-c4nc5ccccc5o4)cc3)ccc2-c2cc3c(cc21)-c1cc2c(cc1C3(C)C)-c1ccc(-c3oc4ccccc4c3-c3cccnc3)cc1C2(C)C.
What is the InChIKey of 2-[4-[5,5,15,15,25,25-hexamethyl-22-(3-pyridin-3-yl-1-benzofuran-2-yl)-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]-1,3-benzoxazole?
The InChIKey is LOXSIIYTONGRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H44N2O2/c1-57(2)45-26-35(33-17-19-34(20-18-33)56-61-51-14-8-10-16-53(51)63-56)21-23-38(45)41-28-49-43(30-47(41)57)44-31-48-42(29-50(44)59(49,5)6)39-24-22-36(27-46(39)58(48,3)4)55-54(37-12-11-25-60-32-37)40-13-7-9-15-52(40)62-55/h7-32H,1-6H3.
What are the key properties of 2-[4-[5,5,15,15,25,25-hexamethyl-22-(3-pyridin-3-yl-1-benzofuran-2-yl)-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]-1,3-benzoxazole?
2-[4-[5,5,15,15,25,25-hexamethyl-22-(3-pyridin-3-yl-1-benzofuran-2-yl)-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]-1,3-benzoxazole has a molecular weight of 813.01 g/mol, XLogP of 15.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5,5,15,15,25,25-hexamethyl-22-(3-pyridin-3-yl-1-benzofuran-2-yl)-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]-1,3-benzoxazole is sourced from PubChem (CID 59413435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).