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

C33H29BN4 — CID 153424728

IUPAC5-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
SMILESCc1ccc(N2c3ccccc3N3c4ncc(C)cc4B(c4c(C)cc(C)cc4C)c4cccc2c43)nc1
InChIInChI=1S/C33H29BN4/c1-20-13-14-30(35-18-20)37-27-10-6-7-11-28(27)38-32-25(9-8-12-29(32)37)34(26-17-22(3)19-36-33(26)38)31-23(4)15-21(2)16-24(31)5/h6-19H,1-5H3
InChIKeyFCQXKITVFAJXCS-UHFFFAOYSA-N
MW492.44 g/mol
LogP6.10
Rot. Bonds2

About 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

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 (PubChem CID 153424728) has the molecular formula C33H29BN4 and a molecular weight of 492.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID153424728
Molecular FormulaC33H29BN4
Molecular Weight492.44 g/mol
Exact Mass492.25
IUPAC Name5-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
SMILESCc1ccc(N2c3ccccc3N3c4ncc(C)cc4B(c4c(C)cc(C)cc4C)c4cccc2c43)nc1
InChIInChI=1S/C33H29BN4/c1-20-13-14-30(35-18-20)37-27-10-6-7-11-28(27)38-32-25(9-8-12-29(32)37)34(26-17-22(3)19-36-33(26)38)31-23(4)15-21(2)16-24(31)5/h6-19H,1-5H3
InChIKeyFCQXKITVFAJXCS-UHFFFAOYSA-N
XLogP6.10
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.44
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
22,22-dimethyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborahexacyclo[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 164788135
2,8-dimethyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine
CID 20746431
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
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
3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-5-pyridin-2-yl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine
CID 140630589
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
5,18-diphenyl-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;5,18-dipyridin-3-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;6,23-dipyridin-3-yl-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;5,22-dipyridin-2-yl-8,25-bis(2,4,6-trimethylphenyl)-1,18-diaza-8,25-diboraoctacyclo[15.13.1.118,26.02,7.09,31.010,15.019,24.030,32]dotriaconta-2(7),3,5,9(31),10,12,14,16,19(24),20,22,26(32),27,29-tetradecaene
CID 160639161

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N2c3ccccc3N3c4ncc(C)cc4B(c4c(C)cc(C)cc4C)c4cccc2c43)nc1.
What is the InChIKey of 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?
The InChIKey is FCQXKITVFAJXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29BN4/c1-20-13-14-30(35-18-20)37-27-10-6-7-11-28(27)38-32-25(9-8-12-29(32)37)34(26-17-22(3)19-36-33(26)38)31-23(4)15-21(2)16-24(31)5/h6-19H,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 492.44 g/mol, XLogP of 6.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153424728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).