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

C95H90BN5 — CID 176875510

IUPAC23-[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
SMILESCC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c2cc(-c2c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cncc2-n2c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc52)cc4-n2c4ccc5c6ccccc6c6ccccc6c5c4c4cccc3c42)cc1
InChIInChI=1S/C95H90BN5/c1-90(2,3)56-30-37-62(38-31-56)98-79-44-36-61(95(16,17)18)52-74(79)96-73-29-23-28-68-87-80(45-39-67-65-26-20-19-24-63(65)64-25-21-22-27-66(64)86(67)87)101(89(68)73)82-47-55(46-81(98)88(82)96)85-83(99-75-40-32-57(91(4,5)6)48-69(75)70-49-58(92(7,8)9)33-41-76(70)99)53-97-54-84(85)100-77-42-34-59(93(10,11)12)50-71(77)72-51-60(94(13,14)15)35-43-78(72)100/h19-54H,1-18H3
InChIKeyPHLBMOLHURQOQH-UHFFFAOYSA-N
MW1312.61 g/mol
LogP23.90
Rot. Bonds4

About 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

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 (PubChem CID 176875510) has the molecular formula C95H90BN5 and a molecular weight of 1312.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name23-[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
PubChem CID176875510
Molecular FormulaC95H90BN5
Molecular Weight1312.61 g/mol
Exact Mass1311.73
IUPAC Name23-[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
SMILESCC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c2cc(-c2c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cncc2-n2c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc52)cc4-n2c4ccc5c6ccccc6c6ccccc6c5c4c4cccc3c42)cc1
InChIInChI=1S/C95H90BN5/c1-90(2,3)56-30-37-62(38-31-56)98-79-44-36-61(95(16,17)18)52-74(79)96-73-29-23-28-68-87-80(45-39-67-65-26-20-19-24-63(65)64-25-21-22-27-66(64)86(67)87)101(89(68)73)82-47-55(46-81(98)88(82)96)85-83(99-75-40-32-57(91(4,5)6)48-69(75)70-49-58(92(7,8)9)33-41-76(70)99)53-97-54-84(85)100-77-42-34-59(93(10,11)12)50-71(77)72-51-60(94(13,14)15)35-43-78(72)100/h19-54H,1-18H3
InChIKeyPHLBMOLHURQOQH-UHFFFAOYSA-N
XLogP23.90
TPSA30.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001312.61
LogP ≤ 523.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

23-[3,5-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-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 176876051
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
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
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
21-tert-butyl-25-(4-tert-butylphenyl)-28-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-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 176875514
23-[3,5-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-pyridinyl]-30-tert-butyl-26-(4-tert-butylphenyl)-36-(2-phenylphenyl)-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(38),2(19),3(16),4,6,8,10,12,14,17,21(39),22,24,27(32),28,30,34,36-octadecaene
CID 176876069
12-[2,6-bis(1-methylindol-3-yl)phenyl]-5-tert-butyl-9-(4-tert-butylphenyl)-9,15-diaza-2-boradecacyclo[20.15.1.12,10.03,8.015,38.016,21.023,36.024,29.030,35.014,39]nonatriaconta-1(37),3(8),4,6,10,12,14(39),16,18,20,22(38),23(36),24,26,28,30,32,34-octadecaene
CID 176875940
4-tert-butyl-8,14,18-tris(4-tert-butylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 174112722
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
4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-triphenylen-2-ylphenyl)-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 171740710
4-tert-butyl-8,14-bis(4-carbazol-9-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 153497436
4-[3,5-bis[11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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-nonaen-4-yl]phenyl]-11,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-carbazol-9-ylphenyl)-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 164840921

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c2cc(-c2c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cncc2-n2c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc52)cc4-n2c4ccc5c6ccccc6c6ccccc6c5c4c4cccc3c42)cc1.
What is the InChIKey of 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?
The InChIKey is PHLBMOLHURQOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H90BN5/c1-90(2,3)56-30-37-62(38-31-56)98-79-44-36-61(95(16,17)18)52-74(79)96-73-29-23-28-68-87-80(45-39-67-65-26-20-19-24-63(65)64-25-21-22-27-66(64)86(67)87)101(89(68)73)82-47-55(46-81(98)88(82)96)85-83(99-75-40-32-57(91(4,5)6)48-69(75)70-49-58(92(7,8)9)33-41-76(70)99)53-97-54-84(85)100-77-42-34-59(93(10,11)12)50-71(77)72-51-60(94(13,14)15)35-43-78(72)100/h19-54H,1-18H3.
What are the key properties of 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?
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 has a molecular weight of 1312.61 g/mol, XLogP of 23.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176875510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).