4,10,22,28-tetramethyl-10,22,28-triaza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5(36),6,8,11,13,15,19,23,25,27(35),29,31,33-pentadecaene

C35H29B2N3 — CID 156677086

IUPAC4,10,22,28-tetramethyl-10,22,28-triaza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5(36),6,8,11,13,15,19,23,25,27(35),29,31,33-pentadecaene
SMILESCC1c2cccc3c2B(c2ccccc2N3C)c2ccc3c(c21)B1c2ccccc2N(C)c2cccc(c21)N3C
InChIInChI=1S/C35H29B2N3/c1-21-22-11-9-16-28-33(22)36(23-12-5-7-14-26(23)38(28)2)25-19-20-31-35(32(21)25)37-24-13-6-8-15-27(24)39(3)29-17-10-18-30(34(29)37)40(31)4/h5-21H,1-4H3
InChIKeyLRGMTMYWLAVMKF-UHFFFAOYSA-N
MW513.26 g/mol
LogP3.43
Rot. Bonds

About 4,10,22,28-tetramethyl-10,22,28-triaza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5(36),6,8,11,13,15,19,23,25,27(35),29,31,33-pentadecaene

4,10,22,28-tetramethyl-10,22,28-triaza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5(36),6,8,11,13,15,19,23,25,27(35),29,31,33-pentadecaene (PubChem CID 156677086) has the molecular formula C35H29B2N3 and a molecular weight of 513.26 g/mol. Its IUPAC name is 4,10,22,28-tetramethyl-10,22,28-triaza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5(36),6,8,11,13,15,19,23,25,27(35),29,31,33-pentadecaene.

Molecular Properties

Compound Name4,10,22,28-tetramethyl-10,22,28-triaza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5(36),6,8,11,13,15,19,23,25,27(35),29,31,33-pentadecaene
PubChem CID156677086
Molecular FormulaC35H29B2N3
Molecular Weight513.26 g/mol
Exact Mass513.25
IUPAC Name4,10,22,28-tetramethyl-10,22,28-triaza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5(36),6,8,11,13,15,19,23,25,27(35),29,31,33-pentadecaene
SMILESCC1c2cccc3c2B(c2ccccc2N3C)c2ccc3c(c21)B1c2ccccc2N(C)c2cccc(c21)N3C
InChIInChI=1S/C35H29B2N3/c1-21-22-11-9-16-28-33(22)36(23-12-5-7-14-26(23)38(28)2)25-19-20-31-35(32(21)25)37-24-13-6-8-15-27(24)39(3)29-17-10-18-30(34(29)37)40(31)4/h5-21H,1-4H3
InChIKeyLRGMTMYWLAVMKF-UHFFFAOYSA-N
XLogP3.43
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.26
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,10,22,28-tetramethyl-10,22,28-triaza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5(36),6,8,11,13,15,19,23,25,27(35),29,31,33-pentadecaene with MolForge

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Related Compounds

3,17,20,34-tetramethyl-3,17,20-triaza-10,27-diboranonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1(35),2(36),4,6,8,11,13,15,18,21,23,25,28,30,32-pentadecaene
CID 154590851
4,10,20,26,36,42-hexamethyl-4,10,20,26,36,42-hexaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2,5,7,9(51),11,13,15,18,21,23,25(50),27,29,31,34,37,39,41(49),43,45,47-henicosaene
CID 140856002
4,10,20,26,36,42-hexamethyl-4,10,20,26,36-pentaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2(35),3(18),5,7,9(51),11,13,15,19(34),21,23,25(50),27,29,31,37,39,41(49),43,45,47-henicosaene;4,10,22,28-tetramethyl-4,10,22,28-tetraza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5,7,9(36),11,13,15,19,23,25,27(35),29,31,33-pentadecaene;7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.04,23.06,21.014,19.031,39.033,38.020,40]tetraconta-2,4(23),5,8,10,12(40),14,16,18,21,24,27,29,31(39),33,35,37-heptadecaene
CID 158186729
11-tert-butyl-8,14-dimethyl-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 162176185
10-(2,6-diphenylphenyl)-5-methylbenzo[b][1,4]benzazaborinine
CID 165160574
12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene;12,18-dimethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene
CID 158731082
5-(9H-fluoren-9-yl)-8,15,15,16,16-pentamethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9(22),10,12,17,19,21(23)-nonaene
CID 170658068
4,5,18,22,23,36-hexamethyl-3,18,21,36-tetraza-11-boraundecacyclo[18.16.1.12,11.13,6.121,24.012,17.029,37.030,35.010,40.019,39.028,38]tetraconta-1(37),2(39),4,6,8,10(40),12,14,16,19,22,24(38),25,27,30,32,34-heptadecaene
CID 171720846
12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene
CID 165054757
8,15,16-trimethyl-5-triphenylen-2-yl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene
CID 162424653
8,15,16-trimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine
CID 155654627
12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13(29),14,16,19,21,23,25,27-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene;12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene;12,18-dimethyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaene;5,12,18-trimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaene;3,8,18-trimethyl-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2,4,6,9(25),10,12,14,16,19,21,23-undecaene
CID 167651651

Frequently Asked Questions

What is the IUPAC name of 4,10,22,28-tetramethyl-10,22,28-triaza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5(36),6,8,11,13,15,19,23,25,27(35),29,31,33-pentadecaene?
The IUPAC name of 4,10,22,28-tetramethyl-10,22,28-triaza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5(36),6,8,11,13,15,19,23,25,27(35),29,31,33-pentadecaene (CID 156677086) is 4,10,22,28-tetramethyl-10,22,28-triaza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5(36),6,8,11,13,15,19,23,25,27(35),29,31,33-pentadecaene.
What is the SMILES notation for 4,10,22,28-tetramethyl-10,22,28-triaza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5(36),6,8,11,13,15,19,23,25,27(35),29,31,33-pentadecaene?
The canonical SMILES for 4,10,22,28-tetramethyl-10,22,28-triaza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5(36),6,8,11,13,15,19,23,25,27(35),29,31,33-pentadecaene is CC1c2cccc3c2B(c2ccccc2N3C)c2ccc3c(c21)B1c2ccccc2N(C)c2cccc(c21)N3C.
What is the InChIKey of 4,10,22,28-tetramethyl-10,22,28-triaza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5(36),6,8,11,13,15,19,23,25,27(35),29,31,33-pentadecaene?
The InChIKey is LRGMTMYWLAVMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29B2N3/c1-21-22-11-9-16-28-33(22)36(23-12-5-7-14-26(23)38(28)2)25-19-20-31-35(32(21)25)37-24-13-6-8-15-27(24)39(3)29-17-10-18-30(34(29)37)40(31)4/h5-21H,1-4H3.
What are the key properties of 4,10,22,28-tetramethyl-10,22,28-triaza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5(36),6,8,11,13,15,19,23,25,27(35),29,31,33-pentadecaene?
4,10,22,28-tetramethyl-10,22,28-triaza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5(36),6,8,11,13,15,19,23,25,27(35),29,31,33-pentadecaene has a molecular weight of 513.26 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10,22,28-tetramethyl-10,22,28-triaza-1,17-diboranonacyclo[21.11.1.15,9.02,21.03,18.011,16.027,35.029,34.017,36]hexatriaconta-2(21),3(18),5(36),6,8,11,13,15,19,23,25,27(35),29,31,33-pentadecaene is sourced from PubChem (CID 156677086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).