21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene

C55H67BN2 — CID 167395144

IUPAC21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
SMILESB12C3=C(C=C(C=C3)C(C)(C)C)N(C4=C1C(=CC(=C4)C)N(C5=CC6=C(C=C25)C(CCC6(C)C)(C)C)C7=CC8=C(C=C7C)C(CC8(C)C)(C)C)C9=CC=CC(=C9)C(C)(C)C
InChIInChI=1S/C55H67BN2/c1-33-24-47-49-48(25-33)58(44-30-41-38(26-34(44)2)54(13,14)32-55(41,15)16)46-31-40-39(52(9,10)22-23-53(40,11)12)29-43(46)56(49)42-21-20-36(51(6,7)8)28-45(42)57(47)37-19-17-18-35(27-37)50(3,4)5/h17-21,24-31H,22-23,32H2,1-16H3
InChIKeyQBMBXMVSQWTZTN-UHFFFAOYSA-N
MW766.90 g/mol
LogP—
Rot. Bonds4

About 21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene

21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene (PubChem CID 167395144) has the molecular formula C55H67BN2 and a molecular weight of 766.90 g/mol. Its IUPAC name is 21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene.

Molecular Properties

Compound Name21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
PubChem CID167395144
Molecular FormulaC55H67BN2
Molecular Weight766.90 g/mol
Exact Mass766.54
IUPAC Name21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene
SMILESB12C3=C(C=C(C=C3)C(C)(C)C)N(C4=C1C(=CC(=C4)C)N(C5=CC6=C(C=C25)C(CCC6(C)C)(C)C)C7=CC8=C(C=C7C)C(CC8(C)C)(C)C)C9=CC=CC(=C9)C(C)(C)C
InChIInChI=1S/C55H67BN2/c1-33-24-47-49-48(25-33)58(44-30-41-38(26-34(44)2)54(13,14)32-55(41,15)16)46-31-40-39(52(9,10)22-23-53(40,11)12)29-43(46)56(49)42-21-20-36(51(6,7)8)28-45(42)57(47)37-19-17-18-35(27-37)50(3,4)5/h17-21,24-31H,22-23,32H2,1-16H3
InChIKeyQBMBXMVSQWTZTN-UHFFFAOYSA-N
XLogP—
TPSA6.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms58
Complexity1510

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500766.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?
The IUPAC name of 21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene (CID 167395144) is 21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene.
What is the SMILES notation for 21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?
The canonical SMILES for 21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene is B12C3=C(C=C(C=C3)C(C)(C)C)N(C4=C1C(=CC(=C4)C)N(C5=CC6=C(C=C25)C(CCC6(C)C)(C)C)C7=CC8=C(C=C7C)C(CC8(C)C)(C)C)C9=CC=CC(=C9)C(C)(C)C.
What is the InChIKey of 21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?
The InChIKey is QBMBXMVSQWTZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H67BN2/c1-33-24-47-49-48(25-33)58(44-30-41-38(26-34(44)2)54(13,14)32-55(41,15)16)46-31-40-39(52(9,10)22-23-53(40,11)12)29-43(46)56(49)42-21-20-36(51(6,7)8)28-45(42)57(47)37-19-17-18-35(27-37)50(3,4)5/h17-21,24-31H,22-23,32H2,1-16H3.
What are the key properties of 21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene?
21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene has a molecular weight of 766.90 g/mol, XLogP of not available, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21-tert-butyl-18-(3-tert-butylphenyl)-5,5,8,8,15-pentamethyl-12-(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaene is sourced from PubChem (CID 167395144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).