7-methyl-18-(6-methylnaphthalen-2-yl)-12-(2,4,6-trimethylphenyl)-1,18-diaza-12-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),5,7,10,13(25),14,16,19,21,23-undecaene

C43H35BN2 — CID 153424850

IUPAC7-methyl-18-(6-methylnaphthalen-2-yl)-12-(2,4,6-trimethylphenyl)-1,18-diaza-12-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),5,7,10,13(25),14,16,19,21,23-undecaene
SMILESCc1cc(C)c(B2c3cc4cc(C)ccc4cc3N3c4ccccc4N(c4ccc5cc(C)ccc5c4)c4cccc2c43)c(C)c1
InChIInChI=1S/C43H35BN2/c1-26-13-15-32-23-35(18-17-31(32)21-26)45-38-10-6-7-11-39(38)46-41-25-33-16-14-27(2)22-34(33)24-37(41)44(36-9-8-12-40(45)43(36)46)42-29(4)19-28(3)20-30(42)5/h6-25H,1-5H3
InChIKeyVLPPWURAUVTKCW-UHFFFAOYSA-N
MW590.58 g/mol
LogP9.62
Rot. Bonds2

About 7-methyl-18-(6-methylnaphthalen-2-yl)-12-(2,4,6-trimethylphenyl)-1,18-diaza-12-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),5,7,10,13(25),14,16,19,21,23-undecaene

7-methyl-18-(6-methylnaphthalen-2-yl)-12-(2,4,6-trimethylphenyl)-1,18-diaza-12-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),5,7,10,13(25),14,16,19,21,23-undecaene (PubChem CID 153424850) has the molecular formula C43H35BN2 and a molecular weight of 590.58 g/mol. Its IUPAC name is 7-methyl-18-(6-methylnaphthalen-2-yl)-12-(2,4,6-trimethylphenyl)-1,18-diaza-12-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),5,7,10,13(25),14,16,19,21,23-undecaene.

Molecular Properties

Compound Name7-methyl-18-(6-methylnaphthalen-2-yl)-12-(2,4,6-trimethylphenyl)-1,18-diaza-12-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),5,7,10,13(25),14,16,19,21,23-undecaene
PubChem CID153424850
Molecular FormulaC43H35BN2
Molecular Weight590.58 g/mol
Exact Mass590.29
IUPAC Name7-methyl-18-(6-methylnaphthalen-2-yl)-12-(2,4,6-trimethylphenyl)-1,18-diaza-12-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),5,7,10,13(25),14,16,19,21,23-undecaene
SMILESCc1cc(C)c(B2c3cc4cc(C)ccc4cc3N3c4ccccc4N(c4ccc5cc(C)ccc5c4)c4cccc2c43)c(C)c1
InChIInChI=1S/C43H35BN2/c1-26-13-15-32-23-35(18-17-31(32)21-26)45-38-10-6-7-11-39(38)46-41-25-33-16-14-27(2)22-34(33)24-37(41)44(36-9-8-12-40(45)43(36)46)42-29(4)19-28(3)20-30(42)5/h6-25H,1-5H3
InChIKeyVLPPWURAUVTKCW-UHFFFAOYSA-N
XLogP9.62
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.58
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-methyl-18-(6-methylnaphthalen-2-yl)-12-(2,4,6-trimethylphenyl)-1,18-diaza-12-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),5,7,10,13(25),14,16,19,21,23-undecaene with MolForge

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Related Compounds

6,19-ditert-butyl-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene
CID 164836281
12,12,28,28-tetramethyl-18,22-bis(2,4,6-trimethylphenyl)-1,5-diaza-18,22-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene
CID 155605463
5,18-ditert-butyl-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene
CID 164836298
6,19-di(propan-2-yl)-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene
CID 164836316
2,8-dimethyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine
CID 20746431
8,25-ditert-butyl-13,30-bis(2,4,6-trimethylphenyl)-2,19-diaza-13,30-diboranonacyclo[17.15.1.12,14.03,12.05,10.020,29.022,27.031,35.018,36]hexatriaconta-1(34),3,5(10),6,8,11,14(36),15,17,20,22(27),23,25,28,31(35)-pentadecaene
CID 153424981
2,6,38-triphenyl-13-(2,4,6-trimethylphenyl)-2,6,24,38-tetraza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3(16),4,7,9,11,14,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene
CID 162209043
12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene
CID 153425044
5-methyl-14-(5-methyl-2-pyridinyl)-8-(2,4,6-trimethylphenyl)-1,3,14-triaza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 153424728
9,12,12,29,32,32-hexamethyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6(11),7,9,14,17(42),18,20,23,25(33),26(31),27,29,34,37(41),38-octadecaene;12,12,32,32-tetramethyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene;12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene
CID 159995113
20,44-bis(2,4,6-trimethylphenyl)-17,41-dioxa-2,26-diaza-20,44-diboratridecacyclo[24.22.1.12,21.03,19.06,18.07,16.09,14.027,43.030,42.031,40.033,38.045,49.025,50]pentaconta-1(48),3(19),4,6(18),7,9,11,13,15,21(50),22,24,27(43),28,30(42),31,33,35,37,39,45(49),46-docosaene
CID 153424804
5,22-dimethyl-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene
CID 153424666

Frequently Asked Questions

What is the IUPAC name of 7-methyl-18-(6-methylnaphthalen-2-yl)-12-(2,4,6-trimethylphenyl)-1,18-diaza-12-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),5,7,10,13(25),14,16,19,21,23-undecaene?
The IUPAC name of 7-methyl-18-(6-methylnaphthalen-2-yl)-12-(2,4,6-trimethylphenyl)-1,18-diaza-12-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),5,7,10,13(25),14,16,19,21,23-undecaene (CID 153424850) is 7-methyl-18-(6-methylnaphthalen-2-yl)-12-(2,4,6-trimethylphenyl)-1,18-diaza-12-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),5,7,10,13(25),14,16,19,21,23-undecaene.
What is the SMILES notation for 7-methyl-18-(6-methylnaphthalen-2-yl)-12-(2,4,6-trimethylphenyl)-1,18-diaza-12-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),5,7,10,13(25),14,16,19,21,23-undecaene?
The canonical SMILES for 7-methyl-18-(6-methylnaphthalen-2-yl)-12-(2,4,6-trimethylphenyl)-1,18-diaza-12-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),5,7,10,13(25),14,16,19,21,23-undecaene is Cc1cc(C)c(B2c3cc4cc(C)ccc4cc3N3c4ccccc4N(c4ccc5cc(C)ccc5c4)c4cccc2c43)c(C)c1.
What is the InChIKey of 7-methyl-18-(6-methylnaphthalen-2-yl)-12-(2,4,6-trimethylphenyl)-1,18-diaza-12-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),5,7,10,13(25),14,16,19,21,23-undecaene?
The InChIKey is VLPPWURAUVTKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35BN2/c1-26-13-15-32-23-35(18-17-31(32)21-26)45-38-10-6-7-11-39(38)46-41-25-33-16-14-27(2)22-34(33)24-37(41)44(36-9-8-12-40(45)43(36)46)42-29(4)19-28(3)20-30(42)5/h6-25H,1-5H3.
What are the key properties of 7-methyl-18-(6-methylnaphthalen-2-yl)-12-(2,4,6-trimethylphenyl)-1,18-diaza-12-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),5,7,10,13(25),14,16,19,21,23-undecaene?
7-methyl-18-(6-methylnaphthalen-2-yl)-12-(2,4,6-trimethylphenyl)-1,18-diaza-12-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),5,7,10,13(25),14,16,19,21,23-undecaene has a molecular weight of 590.58 g/mol, XLogP of 9.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-18-(6-methylnaphthalen-2-yl)-12-(2,4,6-trimethylphenyl)-1,18-diaza-12-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),5,7,10,13(25),14,16,19,21,23-undecaene is sourced from PubChem (CID 153424850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).