13-tert-butyl-22-dibenzofuran-4-yl-10,16-bis(2,4-diphenylphenyl)-7,24,31-triphenyl-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28(33),29,31-pentadecaene

C100H68B2N2O3 — CID 177276059

IUPAC13-tert-butyl-22-dibenzofuran-4-yl-10,16-bis(2,4-diphenylphenyl)-7,24,31-triphenyl-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28(33),29,31-pentadecaene
SMILESCC(C)(C)c1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1-c1ccccc1)c1cc4c5c(c1B3c1ccc(-c3ccccc3)cc1N2c1ccc(-c2ccccc2)cc1-c1ccccc1)Oc1cc(-c2ccccc2)ccc1B5c1cc(-c2ccccc2)cc(-c2cccc3c2oc2ccccc23)c1O4
InChIInChI=1S/C100H68B2N2O3/c1-100(2,3)75-60-88-94-89(61-75)104(86-53-49-71(64-30-13-5-14-31-64)55-80(86)69-40-23-10-24-41-69)90-62-93-96-99(95(90)102(94)82-50-46-72(65-32-15-6-16-33-65)58-87(82)103(88)85-52-48-70(63-28-11-4-12-29-63)54-79(85)68-38-21-9-22-39-68)106-92-59-73(66-34-17-7-18-35-66)47-51-83(92)101(96)84-57-74(67-36-19-8-20-37-67)56-81(98(84)107-93)78-44-27-43-77-76-42-25-26-45-91(76)105-97(77)78/h4-62H,1-3H3
InChIKeyNEEUHOHBTRRECU-UHFFFAOYSA-N
MW1367.28 g/mol
LogP23.03
Rot. Bonds10

About 13-tert-butyl-22-dibenzofuran-4-yl-10,16-bis(2,4-diphenylphenyl)-7,24,31-triphenyl-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28(33),29,31-pentadecaene

13-tert-butyl-22-dibenzofuran-4-yl-10,16-bis(2,4-diphenylphenyl)-7,24,31-triphenyl-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28(33),29,31-pentadecaene (PubChem CID 177276059) has the molecular formula C100H68B2N2O3 and a molecular weight of 1367.28 g/mol. Its IUPAC name is 13-tert-butyl-22-dibenzofuran-4-yl-10,16-bis(2,4-diphenylphenyl)-7,24,31-triphenyl-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28(33),29,31-pentadecaene.

Molecular Properties

Compound Name13-tert-butyl-22-dibenzofuran-4-yl-10,16-bis(2,4-diphenylphenyl)-7,24,31-triphenyl-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28(33),29,31-pentadecaene
PubChem CID177276059
Molecular FormulaC100H68B2N2O3
Molecular Weight1367.28 g/mol
Exact Mass1366.54
IUPAC Name13-tert-butyl-22-dibenzofuran-4-yl-10,16-bis(2,4-diphenylphenyl)-7,24,31-triphenyl-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28(33),29,31-pentadecaene
SMILESCC(C)(C)c1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1-c1ccccc1)c1cc4c5c(c1B3c1ccc(-c3ccccc3)cc1N2c1ccc(-c2ccccc2)cc1-c1ccccc1)Oc1cc(-c2ccccc2)ccc1B5c1cc(-c2ccccc2)cc(-c2cccc3c2oc2ccccc23)c1O4
InChIInChI=1S/C100H68B2N2O3/c1-100(2,3)75-60-88-94-89(61-75)104(86-53-49-71(64-30-13-5-14-31-64)55-80(86)69-40-23-10-24-41-69)90-62-93-96-99(95(90)102(94)82-50-46-72(65-32-15-6-16-33-65)58-87(82)103(88)85-52-48-70(63-28-11-4-12-29-63)54-79(85)68-38-21-9-22-39-68)106-92-59-73(66-34-17-7-18-35-66)47-51-83(92)101(96)84-57-74(67-36-19-8-20-37-67)56-81(98(84)107-93)78-44-27-43-77-76-42-25-26-45-91(76)105-97(77)78/h4-62H,1-3H3
InChIKeyNEEUHOHBTRRECU-UHFFFAOYSA-N
XLogP23.03
TPSA38.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001367.28
LogP ≤ 523.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13-tert-butyl-22-dibenzofuran-4-yl-10,16-bis(2,4-diphenylphenyl)-7,24,31-triphenyl-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28(33),29,31-pentadecaene with MolForge

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Related Compounds

21-tert-butyl-18,24-bis(2,6-diphenylphenyl)-5,15,35,43-tetraphenyl-32-(4-phenylphenyl)-8,28,46-trioxa-18,24,32-triaza-1,11,39-triboratridecacyclo[25.21.1.111,19.131,39.02,7.09,49.010,25.012,17.029,48.033,38.040,45.023,51.047,50]henpentaconta-2(7),3,5,9,12(17),13,15,19(51),20,22,25,27(49),29(48),30,33(38),34,36,40(45),41,43,47(50)-henicosaene
CID 176858162
13-tert-butyl-23,44-bis(2,6-diphenylphenyl)-7,34,40-triphenyl-10,16-bis(2,4,6-triphenylphenyl)-20,30,48-trioxa-10,16,44-triaza-3,27,37-triboratridecacyclo[25.21.1.13,11.129,37.02,17.04,9.019,49.021,26.028,47.031,36.038,43.015,51.045,50]henpentaconta-1,4(9),5,7,11(51),12,14,17,19(49),21(26),22,24,28(47),29(50),31(36),32,34,38(43),39,41,45-henicosaene
CID 176858164
5,17-ditert-butyl-8,14-bis(4-dibenzofuran-4-ylphenyl)-11-phenyl-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 174292267
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
21-tert-butyl-18,24-bis(4-carbazol-9-yl-2,6-diphenylphenyl)-5,15,36,42-tetraphenyl-8,28,32,46-tetraoxa-18,24-diaza-1,11,39-triboratridecacyclo[25.21.1.111,19.131,39.02,7.09,49.010,25.012,17.029,48.033,38.040,45.023,51.047,50]henpentaconta-2(7),3,5,9,12(17),13,15,19(51),20,22,25,27(49),29,31(50),33(38),34,36,40(45),41,43,47-henicosaene
CID 176858210
11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4-dibenzofuran-4-yl-18-phenyl-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 171736873
11-tert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-N,N,18-triphenyl-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-nonaen-5-amine
CID 176635443
5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzofuran-4-yl-2-phenylphenyl)-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 174292063
5,17-diphenyl-11-(4-phenyldibenzofuran-2-yl)-8,14-bis(2-phenylphenyl)-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 169283439
11-tert-butyl-4,18-di(dibenzofuran-4-yl)-8,14-bis(2,6-diphenylphenyl)-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 171736870
11-tert-butyl-N-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-dibenzofuran-4-ylphenyl)-18-phenyl-N,8-bis(4-phenylphenyl)-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-nonaen-5-amine
CID 176635350
11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-8,14-bis(3-dibenzofuran-4-yldibenzofuran-2-yl)-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 177067429

Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-22-dibenzofuran-4-yl-10,16-bis(2,4-diphenylphenyl)-7,24,31-triphenyl-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28(33),29,31-pentadecaene?
The IUPAC name of 13-tert-butyl-22-dibenzofuran-4-yl-10,16-bis(2,4-diphenylphenyl)-7,24,31-triphenyl-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28(33),29,31-pentadecaene (CID 177276059) is 13-tert-butyl-22-dibenzofuran-4-yl-10,16-bis(2,4-diphenylphenyl)-7,24,31-triphenyl-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28(33),29,31-pentadecaene.
What is the SMILES notation for 13-tert-butyl-22-dibenzofuran-4-yl-10,16-bis(2,4-diphenylphenyl)-7,24,31-triphenyl-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28(33),29,31-pentadecaene?
The canonical SMILES for 13-tert-butyl-22-dibenzofuran-4-yl-10,16-bis(2,4-diphenylphenyl)-7,24,31-triphenyl-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28(33),29,31-pentadecaene is CC(C)(C)c1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1-c1ccccc1)c1cc4c5c(c1B3c1ccc(-c3ccccc3)cc1N2c1ccc(-c2ccccc2)cc1-c1ccccc1)Oc1cc(-c2ccccc2)ccc1B5c1cc(-c2ccccc2)cc(-c2cccc3c2oc2ccccc23)c1O4.
What is the InChIKey of 13-tert-butyl-22-dibenzofuran-4-yl-10,16-bis(2,4-diphenylphenyl)-7,24,31-triphenyl-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28(33),29,31-pentadecaene?
The InChIKey is NEEUHOHBTRRECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H68B2N2O3/c1-100(2,3)75-60-88-94-89(61-75)104(86-53-49-71(64-30-13-5-14-31-64)55-80(86)69-40-23-10-24-41-69)90-62-93-96-99(95(90)102(94)82-50-46-72(65-32-15-6-16-33-65)58-87(82)103(88)85-52-48-70(63-28-11-4-12-29-63)54-79(85)68-38-21-9-22-39-68)106-92-59-73(66-34-17-7-18-35-66)47-51-83(92)101(96)84-57-74(67-36-19-8-20-37-67)56-81(98(84)107-93)78-44-27-43-77-76-42-25-26-45-91(76)105-97(77)78/h4-62H,1-3H3.
What are the key properties of 13-tert-butyl-22-dibenzofuran-4-yl-10,16-bis(2,4-diphenylphenyl)-7,24,31-triphenyl-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28(33),29,31-pentadecaene?
13-tert-butyl-22-dibenzofuran-4-yl-10,16-bis(2,4-diphenylphenyl)-7,24,31-triphenyl-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28(33),29,31-pentadecaene has a molecular weight of 1367.28 g/mol, XLogP of 23.03, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-tert-butyl-22-dibenzofuran-4-yl-10,16-bis(2,4-diphenylphenyl)-7,24,31-triphenyl-20,34-dioxa-10,16-diaza-3,27-diboranonacyclo[17.15.1.13,11.02,17.04,9.021,26.027,35.028,33.015,36]hexatriaconta-1,4(9),5,7,11(36),12,14,17,19(35),21,23,25,28(33),29,31-pentadecaene is sourced from PubChem (CID 177276059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).