16-tert-butyl-12-(4-tert-butyl-2,6-dimethylphenyl)-1,9,25-trimethyl-6-(2,4,6-trimethylphenyl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene

C54H61BN2O — CID 164708803

IUPAC16-tert-butyl-12-(4-tert-butyl-2,6-dimethylphenyl)-1,9,25-trimethyl-6-(2,4,6-trimethylphenyl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene
SMILESCc1cc(C)c(N2c3cc(C)cc4c3B(c3cc(C(C)(C)C)ccc3N4c3c(C)cc(C(C)(C)C)cc3C)c3oc4cc5c(cc4c32)C2(C)CCC5(C)CC2)c(C)c1
InChIInChI=1S/C54H61BN2O/c1-30-21-32(3)48(33(4)22-30)57-44-24-31(2)23-43-46(44)55(50-49(57)38-28-39-40(29-45(38)58-50)54(14)19-17-53(39,13)18-20-54)41-27-36(51(7,8)9)15-16-42(41)56(43)47-34(5)25-37(26-35(47)6)52(10,11)12/h15-16,21-29H,17-20H2,1-14H3
InChIKeyMETNQQHMSHZGHP-UHFFFAOYSA-N
MW764.91 g/mol
LogP13.06
Rot. Bonds2

About 16-tert-butyl-12-(4-tert-butyl-2,6-dimethylphenyl)-1,9,25-trimethyl-6-(2,4,6-trimethylphenyl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene

16-tert-butyl-12-(4-tert-butyl-2,6-dimethylphenyl)-1,9,25-trimethyl-6-(2,4,6-trimethylphenyl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene (PubChem CID 164708803) has the molecular formula C54H61BN2O and a molecular weight of 764.91 g/mol. Its IUPAC name is 16-tert-butyl-12-(4-tert-butyl-2,6-dimethylphenyl)-1,9,25-trimethyl-6-(2,4,6-trimethylphenyl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene.

Molecular Properties

Compound Name16-tert-butyl-12-(4-tert-butyl-2,6-dimethylphenyl)-1,9,25-trimethyl-6-(2,4,6-trimethylphenyl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene
PubChem CID164708803
Molecular FormulaC54H61BN2O
Molecular Weight764.91 g/mol
Exact Mass764.49
IUPAC Name16-tert-butyl-12-(4-tert-butyl-2,6-dimethylphenyl)-1,9,25-trimethyl-6-(2,4,6-trimethylphenyl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene
SMILESCc1cc(C)c(N2c3cc(C)cc4c3B(c3cc(C(C)(C)C)ccc3N4c3c(C)cc(C(C)(C)C)cc3C)c3oc4cc5c(cc4c32)C2(C)CCC5(C)CC2)c(C)c1
InChIInChI=1S/C54H61BN2O/c1-30-21-32(3)48(33(4)22-30)57-44-24-31(2)23-43-46(44)55(50-49(57)38-28-39-40(29-45(38)58-50)54(14)19-17-53(39,13)18-20-54)41-27-36(51(7,8)9)15-16-42(41)56(43)47-34(5)25-37(26-35(47)6)52(10,11)12/h15-16,21-29H,17-20H2,1-14H3
InChIKeyMETNQQHMSHZGHP-UHFFFAOYSA-N
XLogP13.06
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.91
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 16-tert-butyl-12-(4-tert-butyl-2,6-dimethylphenyl)-1,9,25-trimethyl-6-(2,4,6-trimethylphenyl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene with MolForge

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Related Compounds

25-tert-butyl-15-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-21-(4-tert-butylphenyl)-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene
CID 167371595
18,25-ditert-butyl-21-(4-tert-butyl-2-methylphenyl)-15-(4-tert-butylphenyl)-7,7,10,10-tetramethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
CID 167385169
6-(4-tert-butylphenyl)-16-(2-fluorophenyl)-12-[4-(2-fluorophenyl)phenyl]-1,9,25-trimethyl-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene
CID 164931381
25-tert-butyl-21-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-7,10,18-trimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.17,10.02,14.04,13.06,11.020,28.022,27]nonacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
CID 167371987
25-tert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-6,9-dimethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-(2,4,6-trimethylphenyl)-13-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene
CID 167372497
25-tert-butyl-15-(4-tert-butylphenyl)-21-(2,6-diphenylphenyl)-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
CID 167372809
25-tert-butyl-15,21-bis(4-tert-butyl-2,6-dideuteriophenyl)-23-deuterio-7,7,10,10,18-pentamethyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene
CID 167372072
25-tert-butyl-15-(2,5-diphenylphenyl)-7,7,10,10,18-pentamethyl-21-(4-phenylphenyl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene
CID 167372399
9,16-ditert-butyl-1,25-dimethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene
CID 167385877
18,25-ditert-butyl-21-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-15-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaene
CID 167371201
4-tert-butyl-14-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-11,17,17,20,20-pentamethyl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaene
CID 167384876
7-tert-butyl-11-(4-tert-butyl-2-methylphenyl)-14,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene
CID 167385908

Frequently Asked Questions

What is the IUPAC name of 16-tert-butyl-12-(4-tert-butyl-2,6-dimethylphenyl)-1,9,25-trimethyl-6-(2,4,6-trimethylphenyl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene?
The IUPAC name of 16-tert-butyl-12-(4-tert-butyl-2,6-dimethylphenyl)-1,9,25-trimethyl-6-(2,4,6-trimethylphenyl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene (CID 164708803) is 16-tert-butyl-12-(4-tert-butyl-2,6-dimethylphenyl)-1,9,25-trimethyl-6-(2,4,6-trimethylphenyl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene.
What is the SMILES notation for 16-tert-butyl-12-(4-tert-butyl-2,6-dimethylphenyl)-1,9,25-trimethyl-6-(2,4,6-trimethylphenyl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene?
The canonical SMILES for 16-tert-butyl-12-(4-tert-butyl-2,6-dimethylphenyl)-1,9,25-trimethyl-6-(2,4,6-trimethylphenyl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene is Cc1cc(C)c(N2c3cc(C)cc4c3B(c3cc(C(C)(C)C)ccc3N4c3c(C)cc(C(C)(C)C)cc3C)c3oc4cc5c(cc4c32)C2(C)CCC5(C)CC2)c(C)c1.
What is the InChIKey of 16-tert-butyl-12-(4-tert-butyl-2,6-dimethylphenyl)-1,9,25-trimethyl-6-(2,4,6-trimethylphenyl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene?
The InChIKey is METNQQHMSHZGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61BN2O/c1-30-21-32(3)48(33(4)22-30)57-44-24-31(2)23-43-46(44)55(50-49(57)38-28-39-40(29-45(38)58-50)54(14)19-17-53(39,13)18-20-54)41-27-36(51(7,8)9)15-16-42(41)56(43)47-34(5)25-37(26-35(47)6)52(10,11)12/h15-16,21-29H,17-20H2,1-14H3.
What are the key properties of 16-tert-butyl-12-(4-tert-butyl-2,6-dimethylphenyl)-1,9,25-trimethyl-6-(2,4,6-trimethylphenyl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene?
16-tert-butyl-12-(4-tert-butyl-2,6-dimethylphenyl)-1,9,25-trimethyl-6-(2,4,6-trimethylphenyl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene has a molecular weight of 764.91 g/mol, XLogP of 13.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-tert-butyl-12-(4-tert-butyl-2,6-dimethylphenyl)-1,9,25-trimethyl-6-(2,4,6-trimethylphenyl)-21-oxa-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7,9,11(30),13(18),14,16,22-decaene is sourced from PubChem (CID 164708803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).