11-(1-adamantyl)-5,17-ditert-butyl-8,14-bis(3-tert-butylphenyl)-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

C56H67BN2 — CID 153315681

IUPAC11-(1-adamantyl)-5,17-ditert-butyl-8,14-bis(3-tert-butylphenyl)-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
SMILESCC(C)(C)c1cccc(N2c3cc(C(C)(C)C)ccc3B3c4ccc(C(C)(C)C)cc4N(c4cccc(C(C)(C)C)c4)c4cc(C56CC7CC(CC(C7)C5)C6)cc2c43)c1
InChIInChI=1S/C56H67BN2/c1-52(2,3)38-15-13-17-43(26-38)58-47-28-40(54(7,8)9)19-21-45(47)57-46-22-20-41(55(10,11)12)29-48(46)59(44-18-14-16-39(27-44)53(4,5)6)50-31-42(30-49(58)51(50)57)56-32-35-23-36(33-56)25-37(24-35)34-56/h13-22,26-31,35-37H,23-25,32-34H2,1-12H3
InChIKeyHHXRZDOEYSQDFH-UHFFFAOYSA-N
MW778.98 g/mol
LogP13.43
Rot. Bonds3

About 11-(1-adamantyl)-5,17-ditert-butyl-8,14-bis(3-tert-butylphenyl)-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

11-(1-adamantyl)-5,17-ditert-butyl-8,14-bis(3-tert-butylphenyl)-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 153315681) has the molecular formula C56H67BN2 and a molecular weight of 778.98 g/mol. Its IUPAC name is 11-(1-adamantyl)-5,17-ditert-butyl-8,14-bis(3-tert-butylphenyl)-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 Name11-(1-adamantyl)-5,17-ditert-butyl-8,14-bis(3-tert-butylphenyl)-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 CID153315681
Molecular FormulaC56H67BN2
Molecular Weight778.98 g/mol
Exact Mass778.54
IUPAC Name11-(1-adamantyl)-5,17-ditert-butyl-8,14-bis(3-tert-butylphenyl)-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
SMILESCC(C)(C)c1cccc(N2c3cc(C(C)(C)C)ccc3B3c4ccc(C(C)(C)C)cc4N(c4cccc(C(C)(C)C)c4)c4cc(C56CC7CC(CC(C7)C5)C6)cc2c43)c1
InChIInChI=1S/C56H67BN2/c1-52(2,3)38-15-13-17-43(26-38)58-47-28-40(54(7,8)9)19-21-45(47)57-46-22-20-41(55(10,11)12)29-48(46)59(44-18-14-16-39(27-44)53(4,5)6)50-31-42(30-49(58)51(50)57)56-32-35-23-36(33-56)25-37(24-35)34-56/h13-22,26-31,35-37H,23-25,32-34H2,1-12H3
InChIKeyHHXRZDOEYSQDFH-UHFFFAOYSA-N
XLogP13.43
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.98
LogP ≤ 513.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11-(1-adamantyl)-5,17-ditert-butyl-8,14-bis(3-tert-butylphenyl)-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

11-(1-adamantyl)-4,17-ditert-butyl-8,14-bis(4-tert-butyl-2-methylphenyl)-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 174112713
6-tert-butyl-9-(3-tert-butylphenyl)spiro[9,15-diaza-2-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3(8),4,6,10(28),11,13,16,18,20,23,25-dodecaene-22,2'-adamantane]
CID 165165215
5,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(1-tricyclo[4.3.1.13,8]undecanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
CID 174068045
5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-11-(2-phenylpropan-2-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 168845264
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
25-tert-butyl-22-(3-tert-butylphenyl)-5,5,12,12,19-pentamethyl-16-phenyl-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23(28),24,26-dodecaene
CID 163452947
8-(2-bicyclo[2.2.1]heptanyl)-4,17-ditert-butyl-14-(3-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 170672185
14-(1-adamantyl)-5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene
CID 159360906
11-(1-adamantyl)-4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-20-phenyl-8,14,18,20-tetraza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene
CID 163795547
11-(1-adamantyl)-4-tert-butyl-19-[4-(4-tert-butylphenyl)phenyl]-8,14-bis(3,5-ditert-butylphenyl)-20-oxa-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene
CID 163658237
11-(1-adamantyl)-4-tert-butyl-8,14,19-tris(4-tert-butylphenyl)-20-oxa-8,14,18-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),18,22-decaene
CID 163767286
11-(2-bicyclo[1.1.1]pentanyl)-5,17-ditert-butyl-8,14-bis(3,5-ditert-butylphenyl)-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 160815094

Frequently Asked Questions

What is the IUPAC name of 11-(1-adamantyl)-5,17-ditert-butyl-8,14-bis(3-tert-butylphenyl)-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 11-(1-adamantyl)-5,17-ditert-butyl-8,14-bis(3-tert-butylphenyl)-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 153315681) is 11-(1-adamantyl)-5,17-ditert-butyl-8,14-bis(3-tert-butylphenyl)-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 11-(1-adamantyl)-5,17-ditert-butyl-8,14-bis(3-tert-butylphenyl)-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 11-(1-adamantyl)-5,17-ditert-butyl-8,14-bis(3-tert-butylphenyl)-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 CC(C)(C)c1cccc(N2c3cc(C(C)(C)C)ccc3B3c4ccc(C(C)(C)C)cc4N(c4cccc(C(C)(C)C)c4)c4cc(C56CC7CC(CC(C7)C5)C6)cc2c43)c1.
What is the InChIKey of 11-(1-adamantyl)-5,17-ditert-butyl-8,14-bis(3-tert-butylphenyl)-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 HHXRZDOEYSQDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H67BN2/c1-52(2,3)38-15-13-17-43(26-38)58-47-28-40(54(7,8)9)19-21-45(47)57-46-22-20-41(55(10,11)12)29-48(46)59(44-18-14-16-39(27-44)53(4,5)6)50-31-42(30-49(58)51(50)57)56-32-35-23-36(33-56)25-37(24-35)34-56/h13-22,26-31,35-37H,23-25,32-34H2,1-12H3.
What are the key properties of 11-(1-adamantyl)-5,17-ditert-butyl-8,14-bis(3-tert-butylphenyl)-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?
11-(1-adamantyl)-5,17-ditert-butyl-8,14-bis(3-tert-butylphenyl)-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 778.98 g/mol, XLogP of 13.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1-adamantyl)-5,17-ditert-butyl-8,14-bis(3-tert-butylphenyl)-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 153315681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).