2-[22-(1-benzothiophen-2-yl)-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]-1,3-benzoxazole

C48H37NOS — CID 59413387

IUPAC2-[22-(1-benzothiophen-2-yl)-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]-1,3-benzoxazole
SMILESCC1(C)c2cc(-c3nc4ccccc4o3)ccc2-c2cc3c(cc21)-c1cc2c(cc1C3(C)C)-c1ccc(-c3cc4ccccc4s3)cc1C2(C)C
InChIInChI=1S/C48H37NOS/c1-46(2)35-19-27(44-21-26-11-7-10-14-43(26)51-44)15-17-29(35)31-22-39-33(24-37(31)46)34-25-38-32(23-40(34)48(39,5)6)30-18-16-28(20-36(30)47(38,3)4)45-49-41-12-8-9-13-42(41)50-45/h7-25H,1-6H3
InChIKeyIEBSCEZWPRIULA-UHFFFAOYSA-N
MW675.90 g/mol
LogP13.30
Rot. Bonds2

About 2-[22-(1-benzothiophen-2-yl)-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]-1,3-benzoxazole

2-[22-(1-benzothiophen-2-yl)-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]-1,3-benzoxazole (PubChem CID 59413387) has the molecular formula C48H37NOS and a molecular weight of 675.90 g/mol. Its IUPAC name is 2-[22-(1-benzothiophen-2-yl)-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]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[22-(1-benzothiophen-2-yl)-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]-1,3-benzoxazole
PubChem CID59413387
Molecular FormulaC48H37NOS
Molecular Weight675.90 g/mol
Exact Mass675.26
IUPAC Name2-[22-(1-benzothiophen-2-yl)-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]-1,3-benzoxazole
SMILESCC1(C)c2cc(-c3nc4ccccc4o3)ccc2-c2cc3c(cc21)-c1cc2c(cc1C3(C)C)-c1ccc(-c3cc4ccccc4s3)cc1C2(C)C
InChIInChI=1S/C48H37NOS/c1-46(2)35-19-27(44-21-26-11-7-10-14-43(26)51-44)15-17-29(35)31-22-39-33(24-37(31)46)34-25-38-32(23-40(34)48(39,5)6)30-18-16-28(20-36(30)47(38,3)4)45-49-41-12-8-9-13-42(41)50-45/h7-25H,1-6H3
InChIKeyIEBSCEZWPRIULA-UHFFFAOYSA-N
XLogP13.30
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.90
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[22-(1-benzothiophen-2-yl)-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]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[22-(1-benzothiophen-2-yl)-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]-1,3-benzoxazole?
The IUPAC name of 2-[22-(1-benzothiophen-2-yl)-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]-1,3-benzoxazole (CID 59413387) is 2-[22-(1-benzothiophen-2-yl)-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]-1,3-benzoxazole.
What is the SMILES notation for 2-[22-(1-benzothiophen-2-yl)-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]-1,3-benzoxazole?
The canonical SMILES for 2-[22-(1-benzothiophen-2-yl)-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]-1,3-benzoxazole is CC1(C)c2cc(-c3nc4ccccc4o3)ccc2-c2cc3c(cc21)-c1cc2c(cc1C3(C)C)-c1ccc(-c3cc4ccccc4s3)cc1C2(C)C.
What is the InChIKey of 2-[22-(1-benzothiophen-2-yl)-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]-1,3-benzoxazole?
The InChIKey is IEBSCEZWPRIULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37NOS/c1-46(2)35-19-27(44-21-26-11-7-10-14-43(26)51-44)15-17-29(35)31-22-39-33(24-37(31)46)34-25-38-32(23-40(34)48(39,5)6)30-18-16-28(20-36(30)47(38,3)4)45-49-41-12-8-9-13-42(41)50-45/h7-25H,1-6H3.
What are the key properties of 2-[22-(1-benzothiophen-2-yl)-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]-1,3-benzoxazole?
2-[22-(1-benzothiophen-2-yl)-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]-1,3-benzoxazole has a molecular weight of 675.90 g/mol, XLogP of 13.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[22-(1-benzothiophen-2-yl)-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]-1,3-benzoxazole is sourced from PubChem (CID 59413387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).