4-(1-adamantyl)-8,14-bis[4-(1-adamantyl)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),15,17,19-nonaene

C61H65BN2 — CID 156625055

IUPAC4-(1-adamantyl)-8,14-bis[4-(1-adamantyl)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),15,17,19-nonaene
SMILESCc1cc2c3c(c1)N(c1ccc(C45CC6CC(CC(C6)C4)C5)cc1)c1ccc(C45CC6CC(CC(C6)C4)C5)cc1B3c1ccccc1N2c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C61H65BN2/c1-37-16-56-58-57(17-37)64(51-13-8-48(9-14-51)60-31-41-21-42(32-60)23-43(22-41)33-60)55-15-10-49(61-34-44-24-45(35-61)26-46(25-44)36-61)27-53(55)62(58)52-4-2-3-5-54(52)63(56)50-11-6-47(7-12-50)59-28-38-18-39(29-59)20-40(19-38)30-59/h2-17,27,38-46H,18-26,28-36H2,1H3
InChIKeyIUKVRRHSNNMXLW-UHFFFAOYSA-N
MW837.02 g/mol
LogP13.48
Rot. Bonds5

About 4-(1-adamantyl)-8,14-bis[4-(1-adamantyl)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),15,17,19-nonaene

4-(1-adamantyl)-8,14-bis[4-(1-adamantyl)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),15,17,19-nonaene (PubChem CID 156625055) has the molecular formula C61H65BN2 and a molecular weight of 837.02 g/mol. Its IUPAC name is 4-(1-adamantyl)-8,14-bis[4-(1-adamantyl)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),15,17,19-nonaene.

Molecular Properties

Compound Name4-(1-adamantyl)-8,14-bis[4-(1-adamantyl)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),15,17,19-nonaene
PubChem CID156625055
Molecular FormulaC61H65BN2
Molecular Weight837.02 g/mol
Exact Mass836.52
IUPAC Name4-(1-adamantyl)-8,14-bis[4-(1-adamantyl)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),15,17,19-nonaene
SMILESCc1cc2c3c(c1)N(c1ccc(C45CC6CC(CC(C6)C4)C5)cc1)c1ccc(C45CC6CC(CC(C6)C4)C5)cc1B3c1ccccc1N2c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C61H65BN2/c1-37-16-56-58-57(17-37)64(51-13-8-48(9-14-51)60-31-41-21-42(32-60)23-43(22-41)33-60)55-15-10-49(61-34-44-24-45(35-61)26-46(25-44)36-61)27-53(55)62(58)52-4-2-3-5-54(52)63(56)50-11-6-47(7-12-50)59-28-38-18-39(29-59)20-40(19-38)30-59/h2-17,27,38-46H,18-26,28-36H2,1H3
InChIKeyIUKVRRHSNNMXLW-UHFFFAOYSA-N
XLogP13.48
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.02
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(1-adamantyl)-8,14-bis[4-(1-adamantyl)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),15,17,19-nonaene with MolForge

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Related Compounds

8,14-bis[4-(1-adamantyl)phenyl]-11,22,22-trimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 159192135
12-(4-tert-butyl-2-phenylphenyl)-22-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-18-[4-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-5,5,8,8,15-pentamethyl-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 166497362
11-cyclohexyl-8-phenyl-14-[4-(3-tricyclo[4.3.1.13,8]undecanyl)phenyl]-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-nonaene
CID 153497395
11-(1-adamantyl)-8-(3-methylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-cyclohexyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-cyclohexyl-8-(2-methylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;11-cyclohexyl-8-(4-methylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 157309898
8,14-bis[4-(1-adamantyl)phenyl]-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 157062410
15-N,25-N,25-N-tris[2-(1-adamantyl)phenyl]-15-N-(2-methylphenyl)-12,18,22,28-tetraphenyl-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-15,25-diamine
CID 164786780
22-[4-(1-adamantyl)phenyl]-28-phenyl-4,18,32,46-tetraoxa-22,28-diaza-1,11,39-triboratridecacyclo[25.21.1.13,11.131,39.02,21.05,10.012,17.023,49.029,48.033,38.040,45.019,51.047,50]henpentaconta-2,5,7,9,12,14,16,19(51),20,23,25,27(49),29,31(50),33,35,37,40,42,44,47-henicosaene
CID 169037952
4-(1-adamantyl)-8-[4-(1-adamantyl)phenyl]-18-tert-butyl-14-(4-tert-butylphenyl)-11-(9-phenyl-9,14-diazaheptacyclo[11.11.0.02,10.03,8.04,22.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18(23),19,21-undecaen-14-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 176826079
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
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
4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-8-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-11-methyl-8,19,20,21-tetraza-1-borahexacyclo[11.8.1.114,18.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),14(23),15,17,19-decaene
CID 174092005
8,14-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 171422648

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-8,14-bis[4-(1-adamantyl)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),15,17,19-nonaene?
The IUPAC name of 4-(1-adamantyl)-8,14-bis[4-(1-adamantyl)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),15,17,19-nonaene (CID 156625055) is 4-(1-adamantyl)-8,14-bis[4-(1-adamantyl)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),15,17,19-nonaene.
What is the SMILES notation for 4-(1-adamantyl)-8,14-bis[4-(1-adamantyl)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),15,17,19-nonaene?
The canonical SMILES for 4-(1-adamantyl)-8,14-bis[4-(1-adamantyl)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),15,17,19-nonaene is Cc1cc2c3c(c1)N(c1ccc(C45CC6CC(CC(C6)C4)C5)cc1)c1ccc(C45CC6CC(CC(C6)C4)C5)cc1B3c1ccccc1N2c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 4-(1-adamantyl)-8,14-bis[4-(1-adamantyl)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),15,17,19-nonaene?
The InChIKey is IUKVRRHSNNMXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H65BN2/c1-37-16-56-58-57(17-37)64(51-13-8-48(9-14-51)60-31-41-21-42(32-60)23-43(22-41)33-60)55-15-10-49(61-34-44-24-45(35-61)26-46(25-44)36-61)27-53(55)62(58)52-4-2-3-5-54(52)63(56)50-11-6-47(7-12-50)59-28-38-18-39(29-59)20-40(19-38)30-59/h2-17,27,38-46H,18-26,28-36H2,1H3.
What are the key properties of 4-(1-adamantyl)-8,14-bis[4-(1-adamantyl)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),15,17,19-nonaene?
4-(1-adamantyl)-8,14-bis[4-(1-adamantyl)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),15,17,19-nonaene has a molecular weight of 837.02 g/mol, XLogP of 13.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-8,14-bis[4-(1-adamantyl)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),15,17,19-nonaene is sourced from PubChem (CID 156625055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).