5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-(3,5-difluorophenyl)-21,21,24,24-tetramethyl-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene

C58H61BF2N2O — CID 163650574

IUPAC5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-(3,5-difluorophenyl)-21,21,24,24-tetramethyl-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene
SMILESCC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c2cc(-c2cc(F)cc(F)c2)cc5N(c2ccc(C(C)(C)C)cc2)c2oc5ccc(C(C)(C)C)cc5c23)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C58H61BF2N2O/c1-54(2,3)36-14-19-41(20-15-36)62-47-33-45-44(57(10,11)24-25-58(45,12)13)32-46(47)59-51-43-30-38(56(7,8)9)18-23-50(43)64-53(51)63(42-21-16-37(17-22-42)55(4,5)6)49-29-35(28-48(62)52(49)59)34-26-39(60)31-40(61)27-34/h14-23,26-33H,24-25H2,1-13H3
InChIKeyILXMRKSRJZETTL-UHFFFAOYSA-N
MW850.95 g/mol
LogP14.70
Rot. Bonds3

About 5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-(3,5-difluorophenyl)-21,21,24,24-tetramethyl-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene

5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-(3,5-difluorophenyl)-21,21,24,24-tetramethyl-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene (PubChem CID 163650574) has the molecular formula C58H61BF2N2O and a molecular weight of 850.95 g/mol. Its IUPAC name is 5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-(3,5-difluorophenyl)-21,21,24,24-tetramethyl-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene.

Molecular Properties

Compound Name5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-(3,5-difluorophenyl)-21,21,24,24-tetramethyl-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene
PubChem CID163650574
Molecular FormulaC58H61BF2N2O
Molecular Weight850.95 g/mol
Exact Mass850.48
IUPAC Name5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-(3,5-difluorophenyl)-21,21,24,24-tetramethyl-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene
SMILESCC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c2cc(-c2cc(F)cc(F)c2)cc5N(c2ccc(C(C)(C)C)cc2)c2oc5ccc(C(C)(C)C)cc5c23)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C58H61BF2N2O/c1-54(2,3)36-14-19-41(20-15-36)62-47-33-45-44(57(10,11)24-25-58(45,12)13)32-46(47)59-51-43-30-38(56(7,8)9)18-23-50(43)64-53(51)63(42-21-16-37(17-22-42)55(4,5)6)49-29-35(28-48(62)52(49)59)34-26-39(60)31-40(61)27-34/h14-23,26-33H,24-25H2,1-13H3
InChIKeyILXMRKSRJZETTL-UHFFFAOYSA-N
XLogP14.70
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.95
LogP ≤ 514.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-(3,5-difluorophenyl)-21,21,24,24-tetramethyl-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene with MolForge

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Related Compounds

2-Dibenzofuran-2-yl-10-(2-fluoro-4-phenylphenyl)-9,9-dimethyl-7-phenylacridine
CID 71003822
2-Dibenzofuran-2-yl-10-[4-(4-fluorophenyl)phenyl]-9,9-dimethyl-7-phenylacridine
CID 71003823
2-Dibenzofuran-2-yl-7-fluoro-9,9-dimethyl-10-(4-phenylphenyl)acridine
CID 71003835
2-Dibenzofuran-2-yl-7-(4-fluorophenyl)-9,9-dimethyl-10-(2-methyl-4-phenylphenyl)acridine
CID 71003945
2-Dibenzofuran-2-yl-7-fluoro-9,9-diphenyl-10-(4-phenylphenyl)acridine
CID 71003984
2-(3-Dibenzofuran-2-ylphenyl)-7-fluoro-9,9-dimethyl-10-(4-phenylphenyl)acridine
CID 71003990
2-(3-Dibenzofuran-2-ylphenyl)-7-fluoro-9,9-diphenyl-10-(4-phenylphenyl)acridine
CID 71004001
10-[3-(3-Dibenzofuran-2-ylphenyl)phenyl]-2-fluoro-9,9-dimethyl-7-phenylacridine
CID 71004146
2-Dibenzofuran-2-yl-7-fluoro-10-(4-phenylphenyl)spiro[acridine-9,1'-cyclohexane]
CID 71004149
10-[3-(3-Dibenzofuran-2-ylphenyl)phenyl]-2-fluoro-7,9,9-triphenylacridine
CID 71004150
6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine
CID 90262930
6-N,18-N-bis(4-fluorophenyl)-6-N,18-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene-6,18-diamine
CID 90263339

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-(3,5-difluorophenyl)-21,21,24,24-tetramethyl-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene?
The IUPAC name of 5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-(3,5-difluorophenyl)-21,21,24,24-tetramethyl-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene (CID 163650574) is 5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-(3,5-difluorophenyl)-21,21,24,24-tetramethyl-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene.
What is the SMILES notation for 5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-(3,5-difluorophenyl)-21,21,24,24-tetramethyl-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene?
The canonical SMILES for 5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-(3,5-difluorophenyl)-21,21,24,24-tetramethyl-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c2cc(-c2cc(F)cc(F)c2)cc5N(c2ccc(C(C)(C)C)cc2)c2oc5ccc(C(C)(C)C)cc5c23)C(C)(C)CCC4(C)C)cc1.
What is the InChIKey of 5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-(3,5-difluorophenyl)-21,21,24,24-tetramethyl-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene?
The InChIKey is ILXMRKSRJZETTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H61BF2N2O/c1-54(2,3)36-14-19-41(20-15-36)62-47-33-45-44(57(10,11)24-25-58(45,12)13)32-46(47)59-51-43-30-38(56(7,8)9)18-23-50(43)64-53(51)63(42-21-16-37(17-22-42)55(4,5)6)49-29-35(28-48(62)52(49)59)34-26-39(60)31-40(61)27-34/h14-23,26-33H,24-25H2,1-13H3.
What are the key properties of 5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-(3,5-difluorophenyl)-21,21,24,24-tetramethyl-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene?
5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-(3,5-difluorophenyl)-21,21,24,24-tetramethyl-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene has a molecular weight of 850.95 g/mol, XLogP of 14.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-11,17-bis(4-tert-butylphenyl)-14-(3,5-difluorophenyl)-21,21,24,24-tetramethyl-9-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12,14,16(28),18,20(25),26-decaene is sourced from PubChem (CID 163650574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).