4-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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),16,18,20-decaene

C41H39BN2O — CID 164708855

IUPAC4-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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),16,18,20-decaene
SMILESCc1cc2c3c(c1)N(c1ccccc1)c1c(oc4ccccc14)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C41H39BN2O/c1-26-23-34-37-35(24-26)44(29-13-9-8-10-14-29)38-31-15-11-12-16-36(31)45-39(38)42(37)32-25-28(41(5,6)7)19-22-33(32)43(34)30-20-17-27(18-21-30)40(2,3)4/h8-25H,1-7H3
InChIKeyQWHFNFLSJKQPEC-UHFFFAOYSA-N
MW586.59 g/mol
LogP9.42
Rot. Bonds2

About 4-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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),16,18,20-decaene

4-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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),16,18,20-decaene (PubChem CID 164708855) has the molecular formula C41H39BN2O and a molecular weight of 586.59 g/mol. Its IUPAC name is 4-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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),16,18,20-decaene.

Molecular Properties

Compound Name4-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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),16,18,20-decaene
PubChem CID164708855
Molecular FormulaC41H39BN2O
Molecular Weight586.59 g/mol
Exact Mass586.32
IUPAC Name4-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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),16,18,20-decaene
SMILESCc1cc2c3c(c1)N(c1ccccc1)c1c(oc4ccccc14)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C41H39BN2O/c1-26-23-34-37-35(24-26)44(29-13-9-8-10-14-29)38-31-15-11-12-16-36(31)45-39(38)42(37)32-25-28(41(5,6)7)19-22-33(32)43(34)30-20-17-27(18-21-30)40(2,3)4/h8-25H,1-7H3
InChIKeyQWHFNFLSJKQPEC-UHFFFAOYSA-N
XLogP9.42
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.59
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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),16,18,20-decaene with MolForge

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Related Compounds

N,N-bis(4-tert-butylphenyl)-14-[3-(4-tert-butylphenyl)phenyl]-11-methyl-8-phenyl-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),16,18,20-decaen-5-amine
CID 153498609
11,17-bis(4-tert-butylphenyl)-14-methyl-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4,6,8,12,14,16(27),18(26),19,21,23-undecaene;5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-14-methyl-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-methyl-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;5,7,21,23-tetratert-butyl-11,17-bis(4-tert-butylphenyl)-14-methyl-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 159686104
26-tert-butyl-11-(4-tert-butylphenyl)-14,18,23-trimethyl-3-oxa-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24(30),25,27-decaene
CID 164842102
7-tert-butyl-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-11-(4-phenylnaphthalen-1-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 167373854
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
24-tert-butyl-14,20-bis(4-tert-butylphenyl)-17-methyl-4-oxa-12-thia-14,20-diaza-1-boraheptacyclo[13.11.1.02,13.03,11.05,10.019,27.021,26]heptacosa-2(13),3(11),5,7,9,15,17,19(27),21(26),22,24-undecaene
CID 164708737
15,18,21,25,28,31-hexakis-phenyl-7,39-dioxa-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene
CID 164791896
4,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(3-dibenzofuran-1-ylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 170723557
21-(4-tert-butylphenyl)-11-[3-(4-tert-butylphenyl)phenyl]-14-methyl-17-phenyl-9,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.019,24]heptacosa-2(10),3,5,7,12,14,16(27),18(26),19(24),20,22-undecaene
CID 158046355
7,21-ditert-butyl-11,17-bis(4-methylphenyl)-N,N-diphenyl-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-undecaen-14-amine
CID 160853900
4,18-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzofuran-2-ylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 174291228
18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
CID 166019055

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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),16,18,20-decaene?
The IUPAC name of 4-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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),16,18,20-decaene (CID 164708855) is 4-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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),16,18,20-decaene.
What is the SMILES notation for 4-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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),16,18,20-decaene?
The canonical SMILES for 4-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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),16,18,20-decaene is Cc1cc2c3c(c1)N(c1ccccc1)c1c(oc4ccccc14)B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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),16,18,20-decaene?
The InChIKey is QWHFNFLSJKQPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39BN2O/c1-26-23-34-37-35(24-26)44(29-13-9-8-10-14-29)38-31-15-11-12-16-36(31)45-39(38)42(37)32-25-28(41(5,6)7)19-22-33(32)43(34)30-20-17-27(18-21-30)40(2,3)4/h8-25H,1-7H3.
What are the key properties of 4-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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),16,18,20-decaene?
4-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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),16,18,20-decaene has a molecular weight of 586.59 g/mol, XLogP of 9.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-phenyl-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),16,18,20-decaene is sourced from PubChem (CID 164708855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).