40-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,33-ditert-butyl-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20,22,24(43),26,28,30(45),31(36),32,34,38(44),39,41-henicosaene

C96H89BN4 — CID 176875652

IUPAC40-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,33-ditert-butyl-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20,22,24(43),26,28,30(45),31(36),32,34,38(44),39,41-henicosaene
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1-c1cc2c3c(c1)-n1c4ccc5c6ccccc6c6ccccc6c5c4c4cccc(c41)B3c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13
InChIInChI=1S/C96H89BN4/c1-91(2,3)55-33-39-75-67(47-55)68-48-56(92(4,5)6)34-40-76(68)98(75)80-31-24-32-81(99-77-41-35-57(93(7,8)9)49-69(77)70-50-58(94(10,11)12)36-42-78(70)99)85(80)54-45-83-88-84(46-54)101-82-44-38-65-63-27-20-19-25-61(63)62-26-21-22-28-64(62)86(65)87(82)66-29-23-30-73(89(66)101)97(88)74-53-60(96(16,17)18)52-72-71-51-59(95(13,14)15)37-43-79(71)100(83)90(72)74/h19-53H,1-18H3
InChIKeyMWEIJOKMAXEPKI-UHFFFAOYSA-N
MW1309.61 g/mol
LogP24.13
Rot. Bonds3

About 40-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,33-ditert-butyl-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20,22,24(43),26,28,30(45),31(36),32,34,38(44),39,41-henicosaene

40-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,33-ditert-butyl-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20,22,24(43),26,28,30(45),31(36),32,34,38(44),39,41-henicosaene (PubChem CID 176875652) has the molecular formula C96H89BN4 and a molecular weight of 1309.61 g/mol. Its IUPAC name is 40-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,33-ditert-butyl-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20,22,24(43),26,28,30(45),31(36),32,34,38(44),39,41-henicosaene.

Molecular Properties

Compound Name40-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,33-ditert-butyl-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20,22,24(43),26,28,30(45),31(36),32,34,38(44),39,41-henicosaene
PubChem CID176875652
Molecular FormulaC96H89BN4
Molecular Weight1309.61 g/mol
Exact Mass1308.72
IUPAC Name40-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,33-ditert-butyl-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20,22,24(43),26,28,30(45),31(36),32,34,38(44),39,41-henicosaene
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1-c1cc2c3c(c1)-n1c4ccc5c6ccccc6c6ccccc6c5c4c4cccc(c41)B3c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13
InChIInChI=1S/C96H89BN4/c1-91(2,3)55-33-39-75-67(47-55)68-48-56(92(4,5)6)34-40-76(68)98(75)80-31-24-32-81(99-77-41-35-57(93(7,8)9)49-69(77)70-50-58(94(10,11)12)36-42-78(70)99)85(80)54-45-83-88-84(46-54)101-82-44-38-65-63-27-20-19-25-61(63)62-26-21-22-28-64(62)86(65)87(82)66-29-23-30-73(89(66)101)97(88)74-53-60(96(16,17)18)52-72-71-51-59(95(13,14)15)37-43-79(71)100(83)90(72)74/h19-53H,1-18H3
InChIKeyMWEIJOKMAXEPKI-UHFFFAOYSA-N
XLogP24.13
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001309.61
LogP ≤ 524.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 40-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,33-ditert-butyl-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20,22,24(43),26,28,30(45),31(36),32,34,38(44),39,41-henicosaene with MolForge

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Related Compounds

23-[3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridinyl]-30-tert-butyl-26-(4-tert-butylphenyl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene
CID 176875510
36,41-ditert-butyl-1,45-diaza-33-boratetradecacyclo[30.18.1.133,46.134,38.02,15.05,14.08,13.016,51.017,30.018,23.024,29.039,44.045,53.050,52]tripentaconta-2(15),3,5(14),6,8,10,12,16(51),17(30),18,20,22,24,26,28,31,34,36,38(53),39(44),40,42,46(52),47,49-pentacosaene
CID 174134933
6,11,17,22,37-pentatert-butyl-2,26-diaza-14-boradodecacyclo[25.15.1.12,9.115,19.03,8.014,43.020,25.028,41.029,34.035,40.013,45.026,44]pentatetraconta-1(43),3(8),4,6,9(45),10,12,15,17,19(44),20(25),21,23,27,29,31,33,35(40),36,38,41-henicosaene
CID 174094107
4,28-ditert-butyl-9,23-bis(4-tert-butylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene
CID 171720820
21,26-ditert-butyl-33-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene
CID 176875545
11,16,28,33-tetratert-butyl-1,7,37-triaza-19,25-diboratridecacyclo[22.18.1.12,6.17,14.125,38.126,30.08,13.020,43.031,36.018,46.019,47.037,45.042,44]heptatetraconta-2,4,6(47),8(13),9,11,14(46),15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene
CID 176851519
28-[2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-21-tert-butyl-25-(4-tert-butylphenyl)-25,31-diaza-18-boratridecacyclo[29.18.1.118,26.02,15.03,8.09,14.017,50.019,24.032,49.035,48.036,41.042,47.030,51]henpentaconta-1(50),2(15),3,5,7,9,11,13,16,19(24),20,22,26,28,30(51),32(49),33,35(48),36,38,40,42,44,46-tetracosaene
CID 176875592
14,32-ditert-butyl-10,36-diphenyl-10,20,26,36-tetraza-1-boratridecacyclo[23.19.1.12,6.126,40.07,19.09,17.011,16.021,45.027,39.029,37.030,35.020,47.044,46]heptatetraconta-2(47),3,5,7,9(17),11(16),12,14,18,21(45),22,24,27,29(37),30(35),31,33,38,40,42,44(46)-henicosaene
CID 168799433
8,14-diphenyl-11-pyridin-4-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;21-phenyl-24-pyridin-4-yl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene;16-pyridin-4-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene;4,9,23,28-tetratert-butyl-16-pyridin-4-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
CID 164985558
49-[2,6-bis(4-tert-butylphenyl)phenyl]-23-(2-phenylphenyl)-2,46-diaza-26-boratetradecacyclo[24.24.1.12,21.127,35.03,20.06,19.07,12.013,18.029,34.036,45.037,42.047,51.025,53.046,52]tripentaconta-1(50),3(20),4,6(19),7,9,11,13,15,17,21(53),22,24,27,29,31,33,35(52),36(45),37,39,41,43,47(51),48-pentacosaene
CID 176876145
16-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-4,9,23,28-tetratert-butyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
CID 176826322
30-tert-butyl-26-(4-tert-butylphenyl)-23-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-20,26-diaza-33-boradecacyclo[18.17.1.121,25.02,19.03,16.04,9.010,15.027,32.034,38.033,39]nonatriaconta-1(37),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34(38),35-octadecaene
CID 176875900

Frequently Asked Questions

What is the IUPAC name of 40-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,33-ditert-butyl-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20,22,24(43),26,28,30(45),31(36),32,34,38(44),39,41-henicosaene?
The IUPAC name of 40-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,33-ditert-butyl-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20,22,24(43),26,28,30(45),31(36),32,34,38(44),39,41-henicosaene (CID 176875652) is 40-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,33-ditert-butyl-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20,22,24(43),26,28,30(45),31(36),32,34,38(44),39,41-henicosaene.
What is the SMILES notation for 40-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,33-ditert-butyl-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20,22,24(43),26,28,30(45),31(36),32,34,38(44),39,41-henicosaene?
The canonical SMILES for 40-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,33-ditert-butyl-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20,22,24(43),26,28,30(45),31(36),32,34,38(44),39,41-henicosaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1-c1cc2c3c(c1)-n1c4ccc5c6ccccc6c6ccccc6c5c4c4cccc(c41)B3c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13.
What is the InChIKey of 40-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,33-ditert-butyl-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20,22,24(43),26,28,30(45),31(36),32,34,38(44),39,41-henicosaene?
The InChIKey is MWEIJOKMAXEPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H89BN4/c1-91(2,3)55-33-39-75-67(47-55)68-48-56(92(4,5)6)34-40-76(68)98(75)80-31-24-32-81(99-77-41-35-57(93(7,8)9)49-69(77)70-50-58(94(10,11)12)36-42-78(70)99)85(80)54-45-83-88-84(46-54)101-82-44-38-65-63-27-20-19-25-61(63)62-26-21-22-28-64(62)86(65)87(82)66-29-23-30-73(89(66)101)97(88)74-53-60(96(16,17)18)52-72-71-51-59(95(13,14)15)37-43-79(71)100(83)90(72)74/h19-53H,1-18H3.
What are the key properties of 40-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,33-ditert-butyl-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20,22,24(43),26,28,30(45),31(36),32,34,38(44),39,41-henicosaene?
40-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,33-ditert-butyl-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20,22,24(43),26,28,30(45),31(36),32,34,38(44),39,41-henicosaene has a molecular weight of 1309.61 g/mol, XLogP of 24.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 40-[2,6-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]-28,33-ditert-butyl-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.05,18.06,11.012,17.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5(18),6,8,10,12,14,16,20,22,24(43),26,28,30(45),31(36),32,34,38(44),39,41-henicosaene is sourced from PubChem (CID 176875652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).