4,18-ditert-butyl-11-methyl-8,14-bis(2-phenylnaphthalen-1-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

C59H51BN2 — CID 171728483

IUPAC4,18-ditert-butyl-11-methyl-8,14-bis(2-phenylnaphthalen-1-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
SMILESCc1cc2c3c(c1)N(c1c(-c4ccccc4)ccc4ccccc14)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1c(-c2ccccc2)ccc2ccccc12
InChIInChI=1S/C59H51BN2/c1-38-34-53-55-54(35-38)62(57-46-25-17-15-23-42(46)27-31-48(57)40-20-12-9-13-21-40)52-33-29-44(59(5,6)7)37-50(52)60(55)49-36-43(58(2,3)4)28-32-51(49)61(53)56-45-24-16-14-22-41(45)26-30-47(56)39-18-10-8-11-19-39/h8-37H,1-7H3
InChIKeyHDHRIBMIHUFFMS-UHFFFAOYSA-N
MW798.88 g/mol
LogP14.31
Rot. Bonds4

About 4,18-ditert-butyl-11-methyl-8,14-bis(2-phenylnaphthalen-1-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

4,18-ditert-butyl-11-methyl-8,14-bis(2-phenylnaphthalen-1-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 (PubChem CID 171728483) has the molecular formula C59H51BN2 and a molecular weight of 798.88 g/mol. Its IUPAC name is 4,18-ditert-butyl-11-methyl-8,14-bis(2-phenylnaphthalen-1-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.

Molecular Properties

Compound Name4,18-ditert-butyl-11-methyl-8,14-bis(2-phenylnaphthalen-1-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
PubChem CID171728483
Molecular FormulaC59H51BN2
Molecular Weight798.88 g/mol
Exact Mass798.41
IUPAC Name4,18-ditert-butyl-11-methyl-8,14-bis(2-phenylnaphthalen-1-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
SMILESCc1cc2c3c(c1)N(c1c(-c4ccccc4)ccc4ccccc14)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1c(-c2ccccc2)ccc2ccccc12
InChIInChI=1S/C59H51BN2/c1-38-34-53-55-54(35-38)62(57-46-25-17-15-23-42(46)27-31-48(57)40-20-12-9-13-21-40)52-33-29-44(59(5,6)7)37-50(52)60(55)49-36-43(58(2,3)4)28-32-51(49)61(53)56-45-24-16-14-22-41(45)26-30-47(56)39-18-10-8-11-19-39/h8-37H,1-7H3
InChIKeyHDHRIBMIHUFFMS-UHFFFAOYSA-N
XLogP14.31
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.88
LogP ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,18-ditert-butyl-11-methyl-8,14-bis(2-phenylnaphthalen-1-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 with MolForge

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Related Compounds

4,18-ditert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-11-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(20),16,18-nonaene
CID 158668984
4,18-ditert-butyl-8-(2,6-diphenylphenyl)-11-methyl-14-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 159089683
22-tert-butyl-18-(4-tert-butylphenyl)-15-methyl-12-(7-phenyl-2,3-dihydro-1,4-benzodioxin-6-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19(24),20,22-undecaene
CID 171422721
11-tert-butyl-8-[4-tert-butyl-2,6-bis(4-phenylphenyl)phenyl]-14-[4-tert-butyl-2,6-di(phenanthren-3-yl)phenyl]-4,18-diphenyl-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 176650316
4,17-ditert-butyl-13-(4-tert-butyl-2-phenylphenyl)-11-phenyl-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 174008311
4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-naphthalen-1-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 167359847
4,18-ditert-butyl-11-methyl-8,14-bis(2-phenyldibenzofuran-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(20),16,18-nonaene
CID 171728747
8-[2,6-bis(3-tert-butylphenyl)phenyl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-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(20),16,18-nonaene
CID 160905852
8,14-bis[4-(1-benzofuran-3-yl)-2-phenylphenyl]-4,18-ditert-butyl-11-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(20),16,18-nonaene
CID 171429974
12,18-bis(3,5-ditert-butylphenyl)-15-(2-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 170670021
4,18-ditert-butyl-8,14-bis[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-11-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(20),16,18-nonaene
CID 158161108
25-tert-butyl-21-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6,8,10,12,16,18,20(28),22(27),23,25-dodecaene
CID 164708586

Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-11-methyl-8,14-bis(2-phenylnaphthalen-1-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?
The IUPAC name of 4,18-ditert-butyl-11-methyl-8,14-bis(2-phenylnaphthalen-1-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 171728483) is 4,18-ditert-butyl-11-methyl-8,14-bis(2-phenylnaphthalen-1-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.
What is the SMILES notation for 4,18-ditert-butyl-11-methyl-8,14-bis(2-phenylnaphthalen-1-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?
The canonical SMILES for 4,18-ditert-butyl-11-methyl-8,14-bis(2-phenylnaphthalen-1-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 is Cc1cc2c3c(c1)N(c1c(-c4ccccc4)ccc4ccccc14)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1c(-c2ccccc2)ccc2ccccc12.
What is the InChIKey of 4,18-ditert-butyl-11-methyl-8,14-bis(2-phenylnaphthalen-1-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?
The InChIKey is HDHRIBMIHUFFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H51BN2/c1-38-34-53-55-54(35-38)62(57-46-25-17-15-23-42(46)27-31-48(57)40-20-12-9-13-21-40)52-33-29-44(59(5,6)7)37-50(52)60(55)49-36-43(58(2,3)4)28-32-51(49)61(53)56-45-24-16-14-22-41(45)26-30-47(56)39-18-10-8-11-19-39/h8-37H,1-7H3.
What are the key properties of 4,18-ditert-butyl-11-methyl-8,14-bis(2-phenylnaphthalen-1-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?
4,18-ditert-butyl-11-methyl-8,14-bis(2-phenylnaphthalen-1-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 has a molecular weight of 798.88 g/mol, XLogP of 14.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,18-ditert-butyl-11-methyl-8,14-bis(2-phenylnaphthalen-1-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 is sourced from PubChem (CID 171728483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).