14-tert-butyl-22-dibenzofuran-4-yl-19,25-diphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene

C56H39BN2O — CID 174127047

IUPAC14-tert-butyl-22-dibenzofuran-4-yl-19,25-diphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene
SMILESCC(C)(C)c1cc2c3c(c1)c1c4ccccc4ccc1n3B1c3ccc(-c4ccccc4)cc3N(c3cccc4c3oc3ccccc34)c3cc(-c4ccccc4)cc-2c31
InChIInChI=1S/C56H39BN2O/c1-56(2,3)39-32-44-43-29-38(35-17-8-5-9-18-35)31-50-53(43)57(59-47-28-26-36-19-10-11-20-40(36)52(47)45(33-39)54(44)59)46-27-25-37(34-15-6-4-7-16-34)30-49(46)58(50)48-23-14-22-42-41-21-12-13-24-51(41)60-55(42)48/h4-33H,1-3H3
InChIKeyVSSTWZGWRLAHER-UHFFFAOYSA-N
MW766.75 g/mol
LogP13.90
Rot. Bonds3

About 14-tert-butyl-22-dibenzofuran-4-yl-19,25-diphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene

14-tert-butyl-22-dibenzofuran-4-yl-19,25-diphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene (PubChem CID 174127047) has the molecular formula C56H39BN2O and a molecular weight of 766.75 g/mol. Its IUPAC name is 14-tert-butyl-22-dibenzofuran-4-yl-19,25-diphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene.

Molecular Properties

Compound Name14-tert-butyl-22-dibenzofuran-4-yl-19,25-diphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene
PubChem CID174127047
Molecular FormulaC56H39BN2O
Molecular Weight766.75 g/mol
Exact Mass766.32
IUPAC Name14-tert-butyl-22-dibenzofuran-4-yl-19,25-diphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene
SMILESCC(C)(C)c1cc2c3c(c1)c1c4ccccc4ccc1n3B1c3ccc(-c4ccccc4)cc3N(c3cccc4c3oc3ccccc34)c3cc(-c4ccccc4)cc-2c31
InChIInChI=1S/C56H39BN2O/c1-56(2,3)39-32-44-43-29-38(35-17-8-5-9-18-35)31-50-53(43)57(59-47-28-26-36-19-10-11-20-40(36)52(47)45(33-39)54(44)59)46-27-25-37(34-15-6-4-7-16-34)30-49(46)58(50)48-23-14-22-42-41-21-12-13-24-51(41)60-55(42)48/h4-33H,1-3H3
InChIKeyVSSTWZGWRLAHER-UHFFFAOYSA-N
XLogP13.90
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.75
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 14-tert-butyl-22-dibenzofuran-4-yl-19,25-diphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene with MolForge

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Related Compounds

15-tert-butyl-27-dibenzofuran-4-yl-30-phenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.06,11.020,25.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18,20,22,24,26(34),28(33),29,31-hexadecaene
CID 174126991
34-tert-butyl-13-dibenzofuran-4-yl-16-phenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaene
CID 174129904
23-tert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-11-oxa-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.027,32.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-5-amine
CID 174130070
34-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-dibenzofuran-4-yl-3-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.04,9.012,37.014,19.022,31.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaen-17-amine
CID 174129854
20,25-ditert-butyl-8-dibenzofuran-4-yl-N,N-diphenyl-8,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,7.09,30.010,15.023,28.029,31]hentriaconta-2(7),3,5,9(30),10,12,14,16,18,20,22(31),23(28),24,26-tetradecaen-5-amine
CID 174126984
15,20-bis(4-tert-butylphenyl)-27,27,30,30-tetramethyl-23-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,23-diaza-1-boranonacyclo[16.15.1.12,13.03,12.06,11.022,34.024,33.026,31.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18(34),19,21,24,26(31),32-tetradecaene
CID 171751985
8,28-diphenyl-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2,4,6,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene
CID 168775833
16-(3,5-ditert-butylphenyl)-5,12-diphenyl-26-oxa-16,48-diaza-1-boratridecacyclo[26.20.1.129,37.02,15.04,13.06,11.017,49.019,27.020,25.031,36.038,47.039,44.048,50]pentaconta-2,4,6,8,10,12,14,17(49),18,20,22,24,27,29,31,33,35,37(50),38(47),39,41,43,45-tricosaene
CID 168775992
11-dibenzofuran-4-yl-8,14-bis(3,5-ditert-butylphenyl)-5,17-diphenyl-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 164941392
7,7-dimethyl-17-oxa-14,42-diaza-7-sila-1-boradodecacyclo[24.16.1.12,6.127,31.08,13.015,43.016,24.018,23.032,41.033,38.014,45.042,44]pentatetraconta-2(45),3,5,8,10,12,15,18,20,22,24,26(43),27,29,31(44),32(41),33,35,37,39-icosaene
CID 174130065
N-(4-butylphenyl)-13-dibenzofuran-4-yl-N-phenyl-9-oxa-13,21-diaza-20-boradecacyclo[18.16.1.121,32.02,10.03,8.012,37.014,19.022,31.025,30.036,38]octatriaconta-1(37),2(10),3,5,7,11,14(19),15,17,22(31),23,25,27,29,32(38),33,35-heptadecaen-17-amine
CID 174141587
28-tert-butyl-8-phenyl-11-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2,4,6,9,12,14,16,18,20(33),21,23,25(34),26(31),27,29-pentadecaene
CID 168776061

Frequently Asked Questions

What is the IUPAC name of 14-tert-butyl-22-dibenzofuran-4-yl-19,25-diphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene?
The IUPAC name of 14-tert-butyl-22-dibenzofuran-4-yl-19,25-diphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene (CID 174127047) is 14-tert-butyl-22-dibenzofuran-4-yl-19,25-diphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene.
What is the SMILES notation for 14-tert-butyl-22-dibenzofuran-4-yl-19,25-diphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene?
The canonical SMILES for 14-tert-butyl-22-dibenzofuran-4-yl-19,25-diphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene is CC(C)(C)c1cc2c3c(c1)c1c4ccccc4ccc1n3B1c3ccc(-c4ccccc4)cc3N(c3cccc4c3oc3ccccc34)c3cc(-c4ccccc4)cc-2c31.
What is the InChIKey of 14-tert-butyl-22-dibenzofuran-4-yl-19,25-diphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene?
The InChIKey is VSSTWZGWRLAHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39BN2O/c1-56(2,3)39-32-44-43-29-38(35-17-8-5-9-18-35)31-50-53(43)57(59-47-28-26-36-19-10-11-20-40(36)52(47)45(33-39)54(44)59)46-27-25-37(34-15-6-4-7-16-34)30-49(46)58(50)48-23-14-22-42-41-21-12-13-24-51(41)60-55(42)48/h4-33H,1-3H3.
What are the key properties of 14-tert-butyl-22-dibenzofuran-4-yl-19,25-diphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene?
14-tert-butyl-22-dibenzofuran-4-yl-19,25-diphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene has a molecular weight of 766.75 g/mol, XLogP of 13.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-tert-butyl-22-dibenzofuran-4-yl-19,25-diphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene is sourced from PubChem (CID 174127047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).