3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-N'-[C-(4-tert-butylphenyl)-N-methylcarbonimidoyl]-2-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-N-methylbenzenecarboximidamide

C79H88BN7O — CID 174064996

IUPAC3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-N'-[C-(4-tert-butylphenyl)-N-methylcarbonimidoyl]-2-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-N-methylbenzenecarboximidamide
SMILESC/N=C(/N=C(/NC)c1cccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)c1-c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1O2)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C79H88BN7O/c1-74(2,3)52-30-24-48(25-31-52)69(81-19)83-72(82-20)59-22-21-23-60(73-85-70(49-26-32-53(33-27-49)75(4,5)6)84-71(86-73)50-28-34-54(35-29-50)76(7,8)9)67(59)51-44-64-68-66(45-51)88-65-43-39-57(79(16,17)18)47-62(65)80(68)61-46-56(78(13,14)15)38-42-63(61)87(64)58-40-36-55(37-41-58)77(10,11)12/h21-47H,1-20H3,(H,81,82,83)
InChIKeyWUUKFKQFFKECST-UHFFFAOYSA-N
MW1162.43 g/mol
LogP17.77
Rot. Bonds7

About 3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-N'-[C-(4-tert-butylphenyl)-N-methylcarbonimidoyl]-2-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-N-methylbenzenecarboximidamide

3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-N'-[C-(4-tert-butylphenyl)-N-methylcarbonimidoyl]-2-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-N-methylbenzenecarboximidamide (PubChem CID 174064996) has the molecular formula C79H88BN7O and a molecular weight of 1162.43 g/mol. Its IUPAC name is 3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-N'-[C-(4-tert-butylphenyl)-N-methylcarbonimidoyl]-2-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-N-methylbenzenecarboximidamide.

Molecular Properties

Compound Name3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-N'-[C-(4-tert-butylphenyl)-N-methylcarbonimidoyl]-2-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-N-methylbenzenecarboximidamide
PubChem CID174064996
Molecular FormulaC79H88BN7O
Molecular Weight1162.43 g/mol
Exact Mass1161.71
IUPAC Name3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-N'-[C-(4-tert-butylphenyl)-N-methylcarbonimidoyl]-2-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-N-methylbenzenecarboximidamide
SMILESC/N=C(/N=C(/NC)c1cccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)c1-c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1O2)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C79H88BN7O/c1-74(2,3)52-30-24-48(25-31-52)69(81-19)83-72(82-20)59-22-21-23-60(73-85-70(49-26-32-53(33-27-49)75(4,5)6)84-71(86-73)50-28-34-54(35-29-50)76(7,8)9)67(59)51-44-64-68-66(45-51)88-65-43-39-57(79(16,17)18)47-62(65)80(68)61-46-56(78(13,14)15)38-42-63(61)87(64)58-40-36-55(37-41-58)77(10,11)12/h21-47H,1-20H3,(H,81,82,83)
InChIKeyWUUKFKQFFKECST-UHFFFAOYSA-N
XLogP17.77
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001162.43
LogP ≤ 517.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-N'-[C-(4-tert-butylphenyl)-N-methylcarbonimidoyl]-2-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-N-methylbenzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

18-[4,6-bis[4,11-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl]-1,3,5-triazin-2-yl]-4,11-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-14-aza-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 164840823
24-[2,6-bis[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]-6,11,17-tritert-butyl-21-oxa-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
CID 170546528
18-[4,6-bis[4-tert-butyl-14-(4-methylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-18-yl]-1,3,5-triazin-2-yl]-4-tert-butyl-14-(4-methylphenyl)-8-oxa-14-aza-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 164840859
16-[4,6-bis[18-tert-butyl-8,14-bis(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-nonaen-6-yl]-1,3,5-triazin-2-yl]-4-tert-butyl-8,14-bis(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(21),10,12,15(20),16,18-nonaene;4-tert-butyl-17-[4-[18-tert-butyl-8,14-bis(4-tert-butylphenyl)-11-methyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-6-[18-tert-butyl-8,14-bis(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-nonaen-5-yl]-1,3,5-triazin-2-yl]-8,14-bis(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(21),10,12,15(20),16,18-nonaene;2,4,6-tris(18-tert-butyl-11-methyl-8,14-dioxa-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-4-yl)-1,3,5-triazine
CID 167619202
9,31-ditert-butyl-15,18,25-tris(4-tert-butylphenyl)-22-(2,6-diphenylphenyl)-12,28-dioxa-18,22-diaza-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(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene
CID 164733064
4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(2,6-diphenylpyrimidin-4-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 164941394
11-[1,8-bis(9,9'-spirobi[fluorene]-1-yl)carbazol-9-yl]-4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-14-aza-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 170546536
9,15,31-tritert-butyl-28-(4-tert-butylphenyl)-12,22-bis(2,6-diphenylphenyl)-25-phenyl-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene
CID 164733073
4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-[1,8-di(carbazol-9-yl)carbazol-9-yl]-8-oxa-14-aza-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 170546530
8,42-ditert-butyl-32-(4-tert-butylphenyl)-15,25,35-trimethyl-28-(2,4,6-trimethylphenyl)-12,18,22,38-tetraoxa-28,32-diaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2,4(19),6(11),7,9,13(51),14,16,20,23,25,27(49),29,31(46),33(50),34,36,39(44),40,42,47-henicosaene
CID 162714270
25-tert-butyl-21-(4-tert-butylphenyl)-5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-18-methyl-15-phenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,7'-benzo[c]fluorene]
CID 176862545
11-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
CID 176602127

Frequently Asked Questions

What is the IUPAC name of 3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-N'-[C-(4-tert-butylphenyl)-N-methylcarbonimidoyl]-2-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-N-methylbenzenecarboximidamide?
The IUPAC name of 3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-N'-[C-(4-tert-butylphenyl)-N-methylcarbonimidoyl]-2-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-N-methylbenzenecarboximidamide (CID 174064996) is 3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-N'-[C-(4-tert-butylphenyl)-N-methylcarbonimidoyl]-2-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-N-methylbenzenecarboximidamide.
What is the SMILES notation for 3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-N'-[C-(4-tert-butylphenyl)-N-methylcarbonimidoyl]-2-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-N-methylbenzenecarboximidamide?
The canonical SMILES for 3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-N'-[C-(4-tert-butylphenyl)-N-methylcarbonimidoyl]-2-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-N-methylbenzenecarboximidamide is C/N=C(/N=C(/NC)c1cccc(-c2nc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(C(C)(C)C)cc3)n2)c1-c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1O2)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-N'-[C-(4-tert-butylphenyl)-N-methylcarbonimidoyl]-2-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-N-methylbenzenecarboximidamide?
The InChIKey is WUUKFKQFFKECST-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H88BN7O/c1-74(2,3)52-30-24-48(25-31-52)69(81-19)83-72(82-20)59-22-21-23-60(73-85-70(49-26-32-53(33-27-49)75(4,5)6)84-71(86-73)50-28-34-54(35-29-50)76(7,8)9)67(59)51-44-64-68-66(45-51)88-65-43-39-57(79(16,17)18)47-62(65)80(68)61-46-56(78(13,14)15)38-42-63(61)87(64)58-40-36-55(37-41-58)77(10,11)12/h21-47H,1-20H3,(H,81,82,83).
What are the key properties of 3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-N'-[C-(4-tert-butylphenyl)-N-methylcarbonimidoyl]-2-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-N-methylbenzenecarboximidamide?
3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-N'-[C-(4-tert-butylphenyl)-N-methylcarbonimidoyl]-2-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-N-methylbenzenecarboximidamide has a molecular weight of 1162.43 g/mol, XLogP of 17.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-N'-[C-(4-tert-butylphenyl)-N-methylcarbonimidoyl]-2-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-N-methylbenzenecarboximidamide is sourced from PubChem (CID 174064996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).