2-[5,17-bis(3,5-ditert-butylphenyl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7(30),8,10,12,14,16,19,21,23,25(29),26-pentadecaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C64H67BO2 — CID 89470709

IUPAC2-[5,17-bis(3,5-ditert-butylphenyl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7(30),8,10,12,14,16,19,21,23,25(29),26-pentadecaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)c1cc(-c2c3cc4c(cc3c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c5ccc(B6OC(C)(C)C(C)(C)O6)c6cccc(c23)c65)c2cccc3cccc4c32)cc(C(C)(C)C)c1
InChIInChI=1S/C64H67BO2/c1-59(2,3)39-28-37(29-40(32-39)60(4,5)6)54-50-34-48-43-22-17-20-36-21-18-23-44(53(36)43)49(48)35-51(50)55(38-30-41(61(7,8)9)33-42(31-38)62(10,11)12)58-47-26-27-52(65-66-63(13,14)64(15,16)67-65)45-24-19-25-46(56(45)47)57(54)58/h17-35H,1-16H3
InChIKeyGHMKPMXEEHOUOR-UHFFFAOYSA-N
MW879.05 g/mol
LogP17.46
Rot. Bonds3

About 2-[5,17-bis(3,5-ditert-butylphenyl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7(30),8,10,12,14,16,19,21,23,25(29),26-pentadecaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[5,17-bis(3,5-ditert-butylphenyl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7(30),8,10,12,14,16,19,21,23,25(29),26-pentadecaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 89470709) has the molecular formula C64H67BO2 and a molecular weight of 879.05 g/mol. Its IUPAC name is 2-[5,17-bis(3,5-ditert-butylphenyl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7(30),8,10,12,14,16,19,21,23,25(29),26-pentadecaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[5,17-bis(3,5-ditert-butylphenyl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7(30),8,10,12,14,16,19,21,23,25(29),26-pentadecaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID89470709
Molecular FormulaC64H67BO2
Molecular Weight879.05 g/mol
Exact Mass878.52
IUPAC Name2-[5,17-bis(3,5-ditert-butylphenyl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7(30),8,10,12,14,16,19,21,23,25(29),26-pentadecaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)c1cc(-c2c3cc4c(cc3c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c5ccc(B6OC(C)(C)C(C)(C)O6)c6cccc(c23)c65)c2cccc3cccc4c32)cc(C(C)(C)C)c1
InChIInChI=1S/C64H67BO2/c1-59(2,3)39-28-37(29-40(32-39)60(4,5)6)54-50-34-48-43-22-17-20-36-21-18-23-44(53(36)43)49(48)35-51(50)55(38-30-41(61(7,8)9)33-42(31-38)62(10,11)12)58-47-26-27-52(65-66-63(13,14)64(15,16)67-65)45-24-19-25-46(56(45)47)57(54)58/h17-35H,1-16H3
InChIKeyGHMKPMXEEHOUOR-UHFFFAOYSA-N
XLogP17.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.05
LogP ≤ 517.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[5,17-bis(3,5-ditert-butylphenyl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7(30),8,10,12,14,16,19,21,23,25(29),26-pentadecaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5,17-bis(3,5-ditert-butylphenyl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7(30),8,10,12,14,16,19,21,23,25(29),26-pentadecaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[5,17-bis(3,5-ditert-butylphenyl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7(30),8,10,12,14,16,19,21,23,25(29),26-pentadecaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 89470709) is 2-[5,17-bis(3,5-ditert-butylphenyl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7(30),8,10,12,14,16,19,21,23,25(29),26-pentadecaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[5,17-bis(3,5-ditert-butylphenyl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7(30),8,10,12,14,16,19,21,23,25(29),26-pentadecaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[5,17-bis(3,5-ditert-butylphenyl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7(30),8,10,12,14,16,19,21,23,25(29),26-pentadecaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)(C)c1cc(-c2c3cc4c(cc3c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c5ccc(B6OC(C)(C)C(C)(C)O6)c6cccc(c23)c65)c2cccc3cccc4c32)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[5,17-bis(3,5-ditert-butylphenyl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7(30),8,10,12,14,16,19,21,23,25(29),26-pentadecaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is GHMKPMXEEHOUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H67BO2/c1-59(2,3)39-28-37(29-40(32-39)60(4,5)6)54-50-34-48-43-22-17-20-36-21-18-23-44(53(36)43)49(48)35-51(50)55(38-30-41(61(7,8)9)33-42(31-38)62(10,11)12)58-47-26-27-52(65-66-63(13,14)64(15,16)67-65)45-24-19-25-46(56(45)47)57(54)58/h17-35H,1-16H3.
What are the key properties of 2-[5,17-bis(3,5-ditert-butylphenyl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7(30),8,10,12,14,16,19,21,23,25(29),26-pentadecaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[5,17-bis(3,5-ditert-butylphenyl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7(30),8,10,12,14,16,19,21,23,25(29),26-pentadecaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 879.05 g/mol, XLogP of 17.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,17-bis(3,5-ditert-butylphenyl)-10-octacyclo[19.7.1.17,11.02,20.04,18.06,16.025,29.015,30]triaconta-1(28),2,4(18),5,7(30),8,10,12,14,16,19,21,23,25(29),26-pentadecaenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 89470709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).