3-tert-butyl-4-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)benzimidazolo[2,1-b][1,3]benzoxazole

C53H36N2O — CID 137492651

IUPAC3-tert-butyl-4-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)benzimidazolo[2,1-b][1,3]benzoxazole
SMILESCC(C)(C)c1ccc2c(oc3nc4ccccc4n32)c1-c1ccc2c(c1)c1cccc3c1-c1c(cccc1c1ccccc12)c1ccccc1c1ccccc31
InChIInChI=1S/C53H36N2O/c1-53(2,3)44-28-29-47-51(56-52-54-45-24-10-11-25-46(45)55(47)52)48(44)31-26-27-38-34-16-6-9-19-37(34)40-21-12-20-39-35-17-7-4-14-32(35)33-15-5-8-18-36(33)41-22-13-23-42(43(38)30-31)50(41)49(39)40/h4-30H,1-3H3/b33-32-,38-34-,39-35-,40-37-,41-36-,43-42-,50-49-
InChIKeyNCAKDNLWSDSRNM-JLBVZTEVSA-N
MW716.88 g/mol
LogP14.78
Rot. Bonds1

About 3-tert-butyl-4-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)benzimidazolo[2,1-b][1,3]benzoxazole

3-tert-butyl-4-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)benzimidazolo[2,1-b][1,3]benzoxazole (PubChem CID 137492651) has the molecular formula C53H36N2O and a molecular weight of 716.88 g/mol. Its IUPAC name is 3-tert-butyl-4-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)benzimidazolo[2,1-b][1,3]benzoxazole.

Molecular Properties

Compound Name3-tert-butyl-4-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)benzimidazolo[2,1-b][1,3]benzoxazole
PubChem CID137492651
Molecular FormulaC53H36N2O
Molecular Weight716.88 g/mol
Exact Mass716.28
IUPAC Name3-tert-butyl-4-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)benzimidazolo[2,1-b][1,3]benzoxazole
SMILESCC(C)(C)c1ccc2c(oc3nc4ccccc4n32)c1-c1ccc2c(c1)c1cccc3c1-c1c(cccc1c1ccccc12)c1ccccc1c1ccccc31
InChIInChI=1S/C53H36N2O/c1-53(2,3)44-28-29-47-51(56-52-54-45-24-10-11-25-46(45)55(47)52)48(44)31-26-27-38-34-16-6-9-19-37(34)40-21-12-20-39-35-17-7-4-14-32(35)33-15-5-8-18-36(33)41-22-13-23-42(43(38)30-31)50(41)49(39)40/h4-30H,1-3H3/b33-32-,38-34-,39-35-,40-37-,41-36-,43-42-,50-49-
InChIKeyNCAKDNLWSDSRNM-JLBVZTEVSA-N
XLogP14.78
TPSA30.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.88
LogP ≤ 514.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-tert-butyl-4-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)benzimidazolo[2,1-b][1,3]benzoxazole with MolForge

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Related Compounds

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CID 158511481
10-(10-phenylanthracen-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
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CID 58037984

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)benzimidazolo[2,1-b][1,3]benzoxazole?
The IUPAC name of 3-tert-butyl-4-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)benzimidazolo[2,1-b][1,3]benzoxazole (CID 137492651) is 3-tert-butyl-4-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)benzimidazolo[2,1-b][1,3]benzoxazole.
What is the SMILES notation for 3-tert-butyl-4-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)benzimidazolo[2,1-b][1,3]benzoxazole?
The canonical SMILES for 3-tert-butyl-4-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)benzimidazolo[2,1-b][1,3]benzoxazole is CC(C)(C)c1ccc2c(oc3nc4ccccc4n32)c1-c1ccc2c(c1)c1cccc3c1-c1c(cccc1c1ccccc12)c1ccccc1c1ccccc31.
What is the InChIKey of 3-tert-butyl-4-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)benzimidazolo[2,1-b][1,3]benzoxazole?
The InChIKey is NCAKDNLWSDSRNM-JLBVZTEVSA-N. The full InChI is InChI=1S/C53H36N2O/c1-53(2,3)44-28-29-47-51(56-52-54-45-24-10-11-25-46(45)55(47)52)48(44)31-26-27-38-34-16-6-9-19-37(34)40-21-12-20-39-35-17-7-4-14-32(35)33-15-5-8-18-36(33)41-22-13-23-42(43(38)30-31)50(41)49(39)40/h4-30H,1-3H3/b33-32-,38-34-,39-35-,40-37-,41-36-,43-42-,50-49-.
What are the key properties of 3-tert-butyl-4-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)benzimidazolo[2,1-b][1,3]benzoxazole?
3-tert-butyl-4-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)benzimidazolo[2,1-b][1,3]benzoxazole has a molecular weight of 716.88 g/mol, XLogP of 14.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)benzimidazolo[2,1-b][1,3]benzoxazole is sourced from PubChem (CID 137492651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).