4-methyl-8,14-bis(4-tritylphenyl)-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;4-phenyl-8,14-bis(4-tritylphenyl)-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

C143H104B2N4 — CID 165016564

IUPAC4-methyl-8,14-bis(4-tritylphenyl)-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;4-phenyl-8,14-bis(4-tritylphenyl)-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
SMILESCc1ccc2c(c1)B1c3ccccc3N(c3ccc(C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c3cccc(c31)N2c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc(-c2ccc3c(c2)B2c4ccccc4N(c4ccc(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc4)c4cccc(c42)N3c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C74H53BN2.C69H51BN2/c1-8-25-54(26-9-1)55-43-52-69-67(53-55)75-66-39-22-23-40-68(66)76(64-48-44-62(45-49-64)73(56-27-10-2-11-28-56,57-29-12-3-13-30-57)58-31-14-4-15-32-58)70-41-24-42-71(72(70)75)77(69)65-50-46-63(47-51-65)74(59-33-16-5-17-34-59,60-35-18-6-19-36-60)61-37-20-7-21-38-61;1-50-39-48-64-62(49-50)70-61-35-20-21-36-63(61)71(59-44-40-57(41-45-59)68(51-23-8-2-9-24-51,52-25-10-3-11-26-52)53-27-12-4-13-28-53)65-37-22-38-66(67(65)70)72(64)60-46-42-58(43-47-60)69(54-29-14-5-15-30-54,55-31-16-6-17-32-55)56-33-18-7-19-34-56/h1-53H;2-49H,1H3
InChIKeyKNAFBJCVNLXRAO-UHFFFAOYSA-N
MW1900.06 g/mol
LogP31.04
Rot. Bonds21

About 4-methyl-8,14-bis(4-tritylphenyl)-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;4-phenyl-8,14-bis(4-tritylphenyl)-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

4-methyl-8,14-bis(4-tritylphenyl)-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;4-phenyl-8,14-bis(4-tritylphenyl)-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 (PubChem CID 165016564) has the molecular formula C143H104B2N4 and a molecular weight of 1900.06 g/mol. Its IUPAC name is 4-methyl-8,14-bis(4-tritylphenyl)-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;4-phenyl-8,14-bis(4-tritylphenyl)-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.

Molecular Properties

Compound Name4-methyl-8,14-bis(4-tritylphenyl)-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;4-phenyl-8,14-bis(4-tritylphenyl)-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
PubChem CID165016564
Molecular FormulaC143H104B2N4
Molecular Weight1900.06 g/mol
Exact Mass1898.84
IUPAC Name4-methyl-8,14-bis(4-tritylphenyl)-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;4-phenyl-8,14-bis(4-tritylphenyl)-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
SMILESCc1ccc2c(c1)B1c3ccccc3N(c3ccc(C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c3cccc(c31)N2c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc(-c2ccc3c(c2)B2c4ccccc4N(c4ccc(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc4)c4cccc(c42)N3c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C74H53BN2.C69H51BN2/c1-8-25-54(26-9-1)55-43-52-69-67(53-55)75-66-39-22-23-40-68(66)76(64-48-44-62(45-49-64)73(56-27-10-2-11-28-56,57-29-12-3-13-30-57)58-31-14-4-15-32-58)70-41-24-42-71(72(70)75)77(69)65-50-46-63(47-51-65)74(59-33-16-5-17-34-59,60-35-18-6-19-36-60)61-37-20-7-21-38-61;1-50-39-48-64-62(49-50)70-61-35-20-21-36-63(61)71(59-44-40-57(41-45-59)68(51-23-8-2-9-24-51,52-25-10-3-11-26-52)53-27-12-4-13-28-53)65-37-22-38-66(67(65)70)72(64)60-46-42-58(43-47-60)69(54-29-14-5-15-30-54,55-31-16-6-17-32-55)56-33-18-7-19-34-56/h1-53H;2-49H,1H3
InChIKeyKNAFBJCVNLXRAO-UHFFFAOYSA-N
XLogP31.04
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms149
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001900.06
LogP ≤ 531.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-8,14-bis(4-tritylphenyl)-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;4-phenyl-8,14-bis(4-tritylphenyl)-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 with MolForge

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Related Compounds

bis(8,14-bis(3,5-ditert-butylphenyl)-4-methyl-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);8,14-bis(3,5-ditert-butylphenyl)-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 159304173
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
2-tert-butyl-10-[2-(3-methylphenyl)-6-[4-[4-[2-(2-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)-3-phenylphenyl]phenyl]phenyl]phenyl]-5-phenylbenzo[b][1,4]benzazaborinine
CID 123505280
4,18-ditert-butyl-8-(4-tert-butylphenyl)-N,N-diphenyl-14-(4-tritylphenyl)-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-11-amine;N,N,4,18-tetraphenyl-8-(4-phenylphenyl)-14-(4-tritylphenyl)-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-11-amine;N,N,8-triphenyl-14-(4-tritylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-11-amine
CID 165061674
8-(3,5-dimethylphenyl)-5,11-dimethyl-14-(4-tritylphenyl)-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 164715253
4,18-bis[2-(4-tert-butylphenyl)propan-2-yl]-8,14-bis(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 169073403
18,22-bis(4-methylphenyl)-12,28-diphenyl-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(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 142466941
5-tert-butyl-8-(3-tert-butylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4,11-dimethyl-8-(4-methylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;5-phenyl-8-(3-phenylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 164970472
8,14-bis(4-tert-butylphenyl)-11-(2,7-diphenylcarbazol-9-yl)-4,18-dimethyl-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 155618104
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
4-tert-butyl-8-(4-tert-butylphenyl)-14-(3,5-diphenylphenyl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
CID 163653205
5-tert-butyl-8-(3-tert-butylphenyl)-11-methyl-14-(4-tritylphenyl)-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 164715244

Frequently Asked Questions

What is the IUPAC name of 4-methyl-8,14-bis(4-tritylphenyl)-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;4-phenyl-8,14-bis(4-tritylphenyl)-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?
The IUPAC name of 4-methyl-8,14-bis(4-tritylphenyl)-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;4-phenyl-8,14-bis(4-tritylphenyl)-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 165016564) is 4-methyl-8,14-bis(4-tritylphenyl)-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;4-phenyl-8,14-bis(4-tritylphenyl)-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.
What is the SMILES notation for 4-methyl-8,14-bis(4-tritylphenyl)-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;4-phenyl-8,14-bis(4-tritylphenyl)-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?
The canonical SMILES for 4-methyl-8,14-bis(4-tritylphenyl)-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;4-phenyl-8,14-bis(4-tritylphenyl)-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 is Cc1ccc2c(c1)B1c3ccccc3N(c3ccc(C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c3cccc(c31)N2c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.c1ccc(-c2ccc3c(c2)B2c4ccccc4N(c4ccc(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc4)c4cccc(c42)N3c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of 4-methyl-8,14-bis(4-tritylphenyl)-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;4-phenyl-8,14-bis(4-tritylphenyl)-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?
The InChIKey is KNAFBJCVNLXRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H53BN2.C69H51BN2/c1-8-25-54(26-9-1)55-43-52-69-67(53-55)75-66-39-22-23-40-68(66)76(64-48-44-62(45-49-64)73(56-27-10-2-11-28-56,57-29-12-3-13-30-57)58-31-14-4-15-32-58)70-41-24-42-71(72(70)75)77(69)65-50-46-63(47-51-65)74(59-33-16-5-17-34-59,60-35-18-6-19-36-60)61-37-20-7-21-38-61;1-50-39-48-64-62(49-50)70-61-35-20-21-36-63(61)71(59-44-40-57(41-45-59)68(51-23-8-2-9-24-51,52-25-10-3-11-26-52)53-27-12-4-13-28-53)65-37-22-38-66(67(65)70)72(64)60-46-42-58(43-47-60)69(54-29-14-5-15-30-54,55-31-16-6-17-32-55)56-33-18-7-19-34-56/h1-53H;2-49H,1H3.
What are the key properties of 4-methyl-8,14-bis(4-tritylphenyl)-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;4-phenyl-8,14-bis(4-tritylphenyl)-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?
4-methyl-8,14-bis(4-tritylphenyl)-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;4-phenyl-8,14-bis(4-tritylphenyl)-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 has a molecular weight of 1900.06 g/mol, XLogP of 31.04, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8,14-bis(4-tritylphenyl)-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;4-phenyl-8,14-bis(4-tritylphenyl)-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 is sourced from PubChem (CID 165016564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).