7,21-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene

C51H52BF3N2O3 — CID 159161041

IUPAC7,21-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene
SMILESCC(C)(C)c1ccc(N2c3cc(OC(F)(F)F)cc4c3B(c3oc5ccc(C(C)(C)C)cc5c32)c2oc3ccc(C(C)(C)C)cc3c2N4c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C51H52BF3N2O3/c1-47(2,3)29-13-19-33(20-14-29)56-38-27-35(60-51(53,54)55)28-39-42(38)52(45-43(56)36-25-31(49(7,8)9)17-23-40(36)58-45)46-44(37-26-32(50(10,11)12)18-24-41(37)59-46)57(39)34-21-15-30(16-22-34)48(4,5)6/h13-28H,1-12H3
InChIKeyCNRQLRNPWOWJPH-UHFFFAOYSA-N
MW808.79 g/mol
LogP13.35
Rot. Bonds3

About 7,21-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene

7,21-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene (PubChem CID 159161041) has the molecular formula C51H52BF3N2O3 and a molecular weight of 808.79 g/mol. Its IUPAC name is 7,21-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene.

Molecular Properties

Compound Name7,21-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene
PubChem CID159161041
Molecular FormulaC51H52BF3N2O3
Molecular Weight808.79 g/mol
Exact Mass808.40
IUPAC Name7,21-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene
SMILESCC(C)(C)c1ccc(N2c3cc(OC(F)(F)F)cc4c3B(c3oc5ccc(C(C)(C)C)cc5c32)c2oc3ccc(C(C)(C)C)cc3c2N4c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C51H52BF3N2O3/c1-47(2,3)29-13-19-33(20-14-29)56-38-27-35(60-51(53,54)55)28-39-42(38)52(45-43(56)36-25-31(49(7,8)9)17-23-40(36)58-45)46-44(37-26-32(50(10,11)12)18-24-41(37)59-46)57(39)34-21-15-30(16-22-34)48(4,5)6/h13-28H,1-12H3
InChIKeyCNRQLRNPWOWJPH-UHFFFAOYSA-N
XLogP13.35
TPSA41.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.79
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7,21-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene with MolForge

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Related Compounds

10-[6-(6-Methyl-9-spiro[acridine-9,1'-cyclopentane]-10-yldibenzofuran-4-yl)-4-(trifluoromethyl)dibenzofuran-1-yl]spiro[acridine-9,1'-cyclopentane]
CID 68043450
10-[6-[9-Spiro[acridine-9,1'-cyclopentane]-10-yl-6-(trifluoromethyl)dibenzofuran-4-yl]-4-(trifluoromethyl)dibenzofuran-1-yl]spiro[acridine-9,1'-cyclopentane]
CID 88572643
N-[4-[10-(3-fluorophenyl)phenoxazin-3-yl]phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 90193197
5-N,9-N-di(dibenzofuran-4-yl)-5-N,9-N-bis(2-fluoro-4,6-diphenylphenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine
CID 90262697
5-N,9-N-bis(4-fluorophenyl)-5-N,9-N-bis(6-phenyldibenzofuran-4-yl)naphtho[2,1-b][1]benzofuran-5,9-diamine
CID 90262711
5-N,9-N-bis(6-tert-butyldibenzofuran-4-yl)-5-N,9-N-bis(4-fluorophenyl)naphtho[2,1-b][1]benzofuran-5,9-diamine
CID 90262726
5-N,9-N-bis(4-fluorophenyl)-5-N,9-N-bis(6-methyldibenzofuran-4-yl)naphtho[2,1-b][1]benzofuran-5,9-diamine
CID 90262736
5-N,9-N-bis(4-fluorophenyl)-5-N,9-N-bis[6-(2-methylphenyl)dibenzofuran-4-yl]naphtho[2,1-b][1]benzofuran-5,9-diamine
CID 90262759
N-dibenzofuran-4-yl-N-(4-fluorophenyl)naphtho[2,1-b][1]benzofuran-9-amine
CID 90262828
9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(2-fluoro-4,6-diphenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 90263260
9-N,15-N-di(dibenzofuran-4-yl)-9-N,15-N-bis(4-fluorophenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 90263262
9-N,15-N-bis(4-fluorophenyl)-9-N,15-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 90263274

Frequently Asked Questions

What is the IUPAC name of 7,21-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?
The IUPAC name of 7,21-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene (CID 159161041) is 7,21-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene.
What is the SMILES notation for 7,21-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?
The canonical SMILES for 7,21-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene is CC(C)(C)c1ccc(N2c3cc(OC(F)(F)F)cc4c3B(c3oc5ccc(C(C)(C)C)cc5c32)c2oc3ccc(C(C)(C)C)cc3c2N4c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 7,21-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?
The InChIKey is CNRQLRNPWOWJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H52BF3N2O3/c1-47(2,3)29-13-19-33(20-14-29)56-38-27-35(60-51(53,54)55)28-39-42(38)52(45-43(56)36-25-31(49(7,8)9)17-23-40(36)58-45)46-44(37-26-32(50(10,11)12)18-24-41(37)59-46)57(39)34-21-15-30(16-22-34)48(4,5)6/h13-28H,1-12H3.
What are the key properties of 7,21-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?
7,21-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene has a molecular weight of 808.79 g/mol, XLogP of 13.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,21-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-(trifluoromethoxy)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene is sourced from PubChem (CID 159161041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).