6-tert-butyl-3,9-bis(4-tert-butyl-2,6-diphenylphenyl)-12,23,31-tri(carbazol-9-yl)-20,34-dioxa-3,9-diaza-16,27-diboranonacyclo[17.15.1.14,8.02,17.010,15.021,26.027,35.028,33.016,36]hexatriaconta-1,4,6,8(36),10(15),11,13,17,19(35),21(26),22,24,28(33),29,31-pentadecaene

C114H87B2N5O2 — CID 177099416

IUPAC6-tert-butyl-3,9-bis(4-tert-butyl-2,6-diphenylphenyl)-12,23,31-tri(carbazol-9-yl)-20,34-dioxa-3,9-diaza-16,27-diboranonacyclo[17.15.1.14,8.02,17.010,15.021,26.027,35.028,33.016,36]hexatriaconta-1,4,6,8(36),10(15),11,13,17,19(35),21(26),22,24,28(33),29,31-pentadecaene
SMILESCC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4cc5c6c(c4N(c4c(-c7ccccc7)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)Oc2cc(-n3c4ccccc4c4ccccc43)ccc2B6c2ccc(-n3c4ccccc4c4ccccc43)cc2O5)c(-c2ccccc2)c1
InChIInChI=1S/C114H87B2N5O2/c1-112(2,3)74-60-86(70-34-14-10-15-35-70)108(87(61-74)71-36-16-11-17-37-71)120-100-66-77(117-94-48-28-22-42-80(94)81-43-23-29-49-95(81)117)54-57-90(100)115-93-69-105-107-111(110(93)121(102-65-76(114(7,8)9)64-101(120)106(102)115)109-88(72-38-18-12-19-39-72)62-75(113(4,5)6)63-89(109)73-40-20-13-21-41-73)123-104-68-79(119-98-52-32-26-46-84(98)85-47-27-33-53-99(85)119)56-59-92(104)116(107)91-58-55-78(67-103(91)122-105)118-96-50-30-24-44-82(96)83-45-25-31-51-97(83)118/h10-69H,1-9H3
InChIKeyDKXZEDFOFQWCRJ-UHFFFAOYSA-N
MW1580.61 g/mol
LogP26.35
Rot. Bonds9

About 6-tert-butyl-3,9-bis(4-tert-butyl-2,6-diphenylphenyl)-12,23,31-tri(carbazol-9-yl)-20,34-dioxa-3,9-diaza-16,27-diboranonacyclo[17.15.1.14,8.02,17.010,15.021,26.027,35.028,33.016,36]hexatriaconta-1,4,6,8(36),10(15),11,13,17,19(35),21(26),22,24,28(33),29,31-pentadecaene

6-tert-butyl-3,9-bis(4-tert-butyl-2,6-diphenylphenyl)-12,23,31-tri(carbazol-9-yl)-20,34-dioxa-3,9-diaza-16,27-diboranonacyclo[17.15.1.14,8.02,17.010,15.021,26.027,35.028,33.016,36]hexatriaconta-1,4,6,8(36),10(15),11,13,17,19(35),21(26),22,24,28(33),29,31-pentadecaene (PubChem CID 177099416) has the molecular formula C114H87B2N5O2 and a molecular weight of 1580.61 g/mol. Its IUPAC name is 6-tert-butyl-3,9-bis(4-tert-butyl-2,6-diphenylphenyl)-12,23,31-tri(carbazol-9-yl)-20,34-dioxa-3,9-diaza-16,27-diboranonacyclo[17.15.1.14,8.02,17.010,15.021,26.027,35.028,33.016,36]hexatriaconta-1,4,6,8(36),10(15),11,13,17,19(35),21(26),22,24,28(33),29,31-pentadecaene.

Molecular Properties

Compound Name6-tert-butyl-3,9-bis(4-tert-butyl-2,6-diphenylphenyl)-12,23,31-tri(carbazol-9-yl)-20,34-dioxa-3,9-diaza-16,27-diboranonacyclo[17.15.1.14,8.02,17.010,15.021,26.027,35.028,33.016,36]hexatriaconta-1,4,6,8(36),10(15),11,13,17,19(35),21(26),22,24,28(33),29,31-pentadecaene
PubChem CID177099416
Molecular FormulaC114H87B2N5O2
Molecular Weight1580.61 g/mol
Exact Mass1579.70
IUPAC Name6-tert-butyl-3,9-bis(4-tert-butyl-2,6-diphenylphenyl)-12,23,31-tri(carbazol-9-yl)-20,34-dioxa-3,9-diaza-16,27-diboranonacyclo[17.15.1.14,8.02,17.010,15.021,26.027,35.028,33.016,36]hexatriaconta-1,4,6,8(36),10(15),11,13,17,19(35),21(26),22,24,28(33),29,31-pentadecaene
SMILESCC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4cc5c6c(c4N(c4c(-c7ccccc7)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)Oc2cc(-n3c4ccccc4c4ccccc43)ccc2B6c2ccc(-n3c4ccccc4c4ccccc43)cc2O5)c(-c2ccccc2)c1
InChIInChI=1S/C114H87B2N5O2/c1-112(2,3)74-60-86(70-34-14-10-15-35-70)108(87(61-74)71-36-16-11-17-37-71)120-100-66-77(117-94-48-28-22-42-80(94)81-43-23-29-49-95(81)117)54-57-90(100)115-93-69-105-107-111(110(93)121(102-65-76(114(7,8)9)64-101(120)106(102)115)109-88(72-38-18-12-19-39-72)62-75(113(4,5)6)63-89(109)73-40-20-13-21-41-73)123-104-68-79(119-98-52-32-26-46-84(98)85-47-27-33-53-99(85)119)56-59-92(104)116(107)91-58-55-78(67-103(91)122-105)118-96-50-30-24-44-82(96)83-45-25-31-51-97(83)118/h10-69H,1-9H3
InChIKeyDKXZEDFOFQWCRJ-UHFFFAOYSA-N
XLogP26.35
TPSA39.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001580.61
LogP ≤ 526.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-3,9-bis(4-tert-butyl-2,6-diphenylphenyl)-12,23,31-tri(carbazol-9-yl)-20,34-dioxa-3,9-diaza-16,27-diboranonacyclo[17.15.1.14,8.02,17.010,15.021,26.027,35.028,33.016,36]hexatriaconta-1,4,6,8(36),10(15),11,13,17,19(35),21(26),22,24,28(33),29,31-pentadecaene with MolForge

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Related Compounds

11-tert-butyl-5,17-di(carbazol-9-yl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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 169038371
17-(3-tert-butylcarbazol-9-yl)-11-carbazol-9-yl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-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 169038304
5,23,36-tritert-butyl-33-(4-tert-butyl-2,6-diphenylphenyl)-30-carbazol-9-yl-14-oxa-1,33-diaza-26-boranonacyclo[19.17.1.126,34.02,7.08,13.015,20.025,39.027,32.038,40]tetraconta-2(7),3,5,8,10,12,15,17,19,21(39),22,24,27(32),28,30,34,36,38(40)-octadecaene
CID 176831961
11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-17-carbazol-9-yl-5-methyl-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15(20),16,18-nonaene
CID 170537330
11-tert-butyl-8,14-bis[4-tert-butyl-2,6-bis(4-tert-butylphenyl)phenyl]-5,17-di(carbazol-9-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 171423589
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-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-9-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 177093178
10-[2,6-bis(3-phenylphenyl)phenyl]-13-tert-butyl-31-carbazol-9-yl-16-(2,6-diphenylphenyl)-7,23-diphenyl-22-(3-phenylphenyl)-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(26),22,24,28(33),29,31-pentadecaene
CID 177276033
11-tert-butyl-5,17-bis(3-tert-butylcarbazol-9-yl)-8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]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 177093164
11-tert-butyl-5-carbazol-9-yl-17-(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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 174061481
25-tert-butyl-22,28-bis(4-tert-butyl-2,6-diphenylphenyl)-5,19,32-trioxa-22,28-diaza-1,12-diboraundecacyclo[21.18.1.14,12.02,21.06,11.013,18.027,42.029,41.031,39.033,38.020,43]tritetraconta-2,4(43),6,8,10,13,15,17,20,23,25,27(42),29,31(39),33,35,37,40-octadecaene
CID 177099420
8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-5-carbazol-9-yl-17-(3,6-ditert-butylcarbazol-9-yl)-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 169042890

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3,9-bis(4-tert-butyl-2,6-diphenylphenyl)-12,23,31-tri(carbazol-9-yl)-20,34-dioxa-3,9-diaza-16,27-diboranonacyclo[17.15.1.14,8.02,17.010,15.021,26.027,35.028,33.016,36]hexatriaconta-1,4,6,8(36),10(15),11,13,17,19(35),21(26),22,24,28(33),29,31-pentadecaene?
The IUPAC name of 6-tert-butyl-3,9-bis(4-tert-butyl-2,6-diphenylphenyl)-12,23,31-tri(carbazol-9-yl)-20,34-dioxa-3,9-diaza-16,27-diboranonacyclo[17.15.1.14,8.02,17.010,15.021,26.027,35.028,33.016,36]hexatriaconta-1,4,6,8(36),10(15),11,13,17,19(35),21(26),22,24,28(33),29,31-pentadecaene (CID 177099416) is 6-tert-butyl-3,9-bis(4-tert-butyl-2,6-diphenylphenyl)-12,23,31-tri(carbazol-9-yl)-20,34-dioxa-3,9-diaza-16,27-diboranonacyclo[17.15.1.14,8.02,17.010,15.021,26.027,35.028,33.016,36]hexatriaconta-1,4,6,8(36),10(15),11,13,17,19(35),21(26),22,24,28(33),29,31-pentadecaene.
What is the SMILES notation for 6-tert-butyl-3,9-bis(4-tert-butyl-2,6-diphenylphenyl)-12,23,31-tri(carbazol-9-yl)-20,34-dioxa-3,9-diaza-16,27-diboranonacyclo[17.15.1.14,8.02,17.010,15.021,26.027,35.028,33.016,36]hexatriaconta-1,4,6,8(36),10(15),11,13,17,19(35),21(26),22,24,28(33),29,31-pentadecaene?
The canonical SMILES for 6-tert-butyl-3,9-bis(4-tert-butyl-2,6-diphenylphenyl)-12,23,31-tri(carbazol-9-yl)-20,34-dioxa-3,9-diaza-16,27-diboranonacyclo[17.15.1.14,8.02,17.010,15.021,26.027,35.028,33.016,36]hexatriaconta-1,4,6,8(36),10(15),11,13,17,19(35),21(26),22,24,28(33),29,31-pentadecaene is CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc(-n4c5ccccc5c5ccccc54)ccc3B3c4cc5c6c(c4N(c4c(-c7ccccc7)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)Oc2cc(-n3c4ccccc4c4ccccc43)ccc2B6c2ccc(-n3c4ccccc4c4ccccc43)cc2O5)c(-c2ccccc2)c1.
What is the InChIKey of 6-tert-butyl-3,9-bis(4-tert-butyl-2,6-diphenylphenyl)-12,23,31-tri(carbazol-9-yl)-20,34-dioxa-3,9-diaza-16,27-diboranonacyclo[17.15.1.14,8.02,17.010,15.021,26.027,35.028,33.016,36]hexatriaconta-1,4,6,8(36),10(15),11,13,17,19(35),21(26),22,24,28(33),29,31-pentadecaene?
The InChIKey is DKXZEDFOFQWCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H87B2N5O2/c1-112(2,3)74-60-86(70-34-14-10-15-35-70)108(87(61-74)71-36-16-11-17-37-71)120-100-66-77(117-94-48-28-22-42-80(94)81-43-23-29-49-95(81)117)54-57-90(100)115-93-69-105-107-111(110(93)121(102-65-76(114(7,8)9)64-101(120)106(102)115)109-88(72-38-18-12-19-39-72)62-75(113(4,5)6)63-89(109)73-40-20-13-21-41-73)123-104-68-79(119-98-52-32-26-46-84(98)85-47-27-33-53-99(85)119)56-59-92(104)116(107)91-58-55-78(67-103(91)122-105)118-96-50-30-24-44-82(96)83-45-25-31-51-97(83)118/h10-69H,1-9H3.
What are the key properties of 6-tert-butyl-3,9-bis(4-tert-butyl-2,6-diphenylphenyl)-12,23,31-tri(carbazol-9-yl)-20,34-dioxa-3,9-diaza-16,27-diboranonacyclo[17.15.1.14,8.02,17.010,15.021,26.027,35.028,33.016,36]hexatriaconta-1,4,6,8(36),10(15),11,13,17,19(35),21(26),22,24,28(33),29,31-pentadecaene?
6-tert-butyl-3,9-bis(4-tert-butyl-2,6-diphenylphenyl)-12,23,31-tri(carbazol-9-yl)-20,34-dioxa-3,9-diaza-16,27-diboranonacyclo[17.15.1.14,8.02,17.010,15.021,26.027,35.028,33.016,36]hexatriaconta-1,4,6,8(36),10(15),11,13,17,19(35),21(26),22,24,28(33),29,31-pentadecaene has a molecular weight of 1580.61 g/mol, XLogP of 26.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3,9-bis(4-tert-butyl-2,6-diphenylphenyl)-12,23,31-tri(carbazol-9-yl)-20,34-dioxa-3,9-diaza-16,27-diboranonacyclo[17.15.1.14,8.02,17.010,15.021,26.027,35.028,33.016,36]hexatriaconta-1,4,6,8(36),10(15),11,13,17,19(35),21(26),22,24,28(33),29,31-pentadecaene is sourced from PubChem (CID 177099416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).