17-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-4,11-bis(4-tert-butylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-phenylphenyl)-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

C75H74BN3 — CID 168836756

IUPAC17-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-4,11-bis(4-tert-butylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-phenylphenyl)-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
SMILESCC(C)(C)c1ccc(-c2ccc(N3c4ccc(-c5ccc(C(C)(C)C)cc5)cc4B4c5ccc(N6C7CC8CC(C7)CC6C8)cc5N(c5ccc(-c6ccccc6)cc5)c5cc(-c6ccc(C(C)(C)C)cc6)cc3c54)cc2)cc1
InChIInChI=1S/C75H74BN3/c1-73(2,3)58-26-15-51(16-27-58)53-23-32-61(33-24-53)78-68-38-25-56(54-17-28-59(29-18-54)74(4,5)6)44-67(68)76-66-37-36-63(77-64-40-48-39-49(42-64)43-65(77)41-48)47-69(66)79(62-34-21-52(22-35-62)50-13-11-10-12-14-50)71-46-57(45-70(78)72(71)76)55-19-30-60(31-20-55)75(7,8)9/h10-38,44-49,64-65H,39-43H2,1-9H3
InChIKeyQLKHIIGDLWDYCM-UHFFFAOYSA-N
MW1028.25 g/mol
LogP18.10
Rot. Bonds7

About 17-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-4,11-bis(4-tert-butylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-phenylphenyl)-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

17-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-4,11-bis(4-tert-butylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-phenylphenyl)-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 (PubChem CID 168836756) has the molecular formula C75H74BN3 and a molecular weight of 1028.25 g/mol. Its IUPAC name is 17-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-4,11-bis(4-tert-butylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-phenylphenyl)-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.

Molecular Properties

Compound Name17-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-4,11-bis(4-tert-butylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-phenylphenyl)-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
PubChem CID168836756
Molecular FormulaC75H74BN3
Molecular Weight1028.25 g/mol
Exact Mass1027.60
IUPAC Name17-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-4,11-bis(4-tert-butylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-phenylphenyl)-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
SMILESCC(C)(C)c1ccc(-c2ccc(N3c4ccc(-c5ccc(C(C)(C)C)cc5)cc4B4c5ccc(N6C7CC8CC(C7)CC6C8)cc5N(c5ccc(-c6ccccc6)cc5)c5cc(-c6ccc(C(C)(C)C)cc6)cc3c54)cc2)cc1
InChIInChI=1S/C75H74BN3/c1-73(2,3)58-26-15-51(16-27-58)53-23-32-61(33-24-53)78-68-38-25-56(54-17-28-59(29-18-54)74(4,5)6)44-67(68)76-66-37-36-63(77-64-40-48-39-49(42-64)43-65(77)41-48)47-69(66)79(62-34-21-52(22-35-62)50-13-11-10-12-14-50)71-46-57(45-70(78)72(71)76)55-19-30-60(31-20-55)75(7,8)9/h10-38,44-49,64-65H,39-43H2,1-9H3
InChIKeyQLKHIIGDLWDYCM-UHFFFAOYSA-N
XLogP18.10
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.25
LogP ≤ 518.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 17-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-4,11-bis(4-tert-butylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-phenylphenyl)-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 with MolForge

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Related Compounds

5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-11-tert-butyl-17-(3,6-ditert-butylcarbazol-9-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 168836927
11-(2-azatricyclo[3.3.1.03,7]nonan-2-yl)-4,18-bis(4-tert-butylphenyl)-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 174083658
8,14-bis(4-tert-butylphenyl)-11-(4,6-diphenyl-2-pyridinyl)-4,18-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 164941334
5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-17-(3,6-diphenylcarbazol-9-yl)-11-phenyl-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 168836767
5-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-17-(3,6-diphenylcarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-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 168836887
7,27-bis(4-tert-butylphenyl)-4,10-diphenyl-1,7,27-triaza-14,20-diboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21,23,25,28(34),29,31-pentadecaene
CID 169068772
8,14-bis[4-(4-tert-butylphenyl)phenyl]-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-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 177277015
25-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-12,18-bis(2,6-diphenylphenyl)-15,22,28-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene
CID 168836753
4,18-bis(4-tert-butylphenyl)-8,14-bis[4-(4-tert-butylphenyl)phenyl]-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 167381263
17-tert-butyl-7,27-bis(4-tert-butylphenyl)-4,24-diphenyl-1,7,27-triaza-14,20-diboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8,10,12,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene
CID 169068707
11-(4-tert-butylphenyl)-17-(3,6-ditert-butylcarbazol-9-yl)-4-phenyl-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-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 171425424
4,11,17-triphenyl-14-(2-phenylphenyl)-8-(4-phenylphenyl)-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 167381304

Frequently Asked Questions

What is the IUPAC name of 17-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-4,11-bis(4-tert-butylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-phenylphenyl)-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?
The IUPAC name of 17-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-4,11-bis(4-tert-butylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-phenylphenyl)-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 168836756) is 17-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-4,11-bis(4-tert-butylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-phenylphenyl)-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.
What is the SMILES notation for 17-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-4,11-bis(4-tert-butylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-phenylphenyl)-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?
The canonical SMILES for 17-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-4,11-bis(4-tert-butylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-phenylphenyl)-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 is CC(C)(C)c1ccc(-c2ccc(N3c4ccc(-c5ccc(C(C)(C)C)cc5)cc4B4c5ccc(N6C7CC8CC(C7)CC6C8)cc5N(c5ccc(-c6ccccc6)cc5)c5cc(-c6ccc(C(C)(C)C)cc6)cc3c54)cc2)cc1.
What is the InChIKey of 17-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-4,11-bis(4-tert-butylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-phenylphenyl)-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?
The InChIKey is QLKHIIGDLWDYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H74BN3/c1-73(2,3)58-26-15-51(16-27-58)53-23-32-61(33-24-53)78-68-38-25-56(54-17-28-59(29-18-54)74(4,5)6)44-67(68)76-66-37-36-63(77-64-40-48-39-49(42-64)43-65(77)41-48)47-69(66)79(62-34-21-52(22-35-62)50-13-11-10-12-14-50)71-46-57(45-70(78)72(71)76)55-19-30-60(31-20-55)75(7,8)9/h10-38,44-49,64-65H,39-43H2,1-9H3.
What are the key properties of 17-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-4,11-bis(4-tert-butylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-phenylphenyl)-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?
17-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-4,11-bis(4-tert-butylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-phenylphenyl)-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 has a molecular weight of 1028.25 g/mol, XLogP of 18.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-4,11-bis(4-tert-butylphenyl)-8-[4-(4-tert-butylphenyl)phenyl]-14-(4-phenylphenyl)-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 is sourced from PubChem (CID 168836756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).