3,12,24,29,33-pentamethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene

C39H45BN2 — CID 166014013

IUPAC3,12,24,29,33-pentamethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene
SMILESCc1cc2c3c(c1)N1c4c(cccc4C4(C)CC5CCCCC5CC14C)B3c1cccc3c1N2C1(C)CCCCC31C
InChIInChI=1S/C39H45BN2/c1-24-20-31-33-32(21-24)42-35-28(37(3)22-25-12-6-7-13-26(25)23-39(37,42)5)15-11-17-30(35)40(33)29-16-10-14-27-34(29)41(31)38(4)19-9-8-18-36(27,38)2/h10-11,14-17,20-21,25-26H,6-9,12-13,18-19,22-23H2,1-5H3
InChIKeyZPXOHLBRBSOKEN-UHFFFAOYSA-N
MW552.62 g/mol
LogP7.65
Rot. Bonds

About 3,12,24,29,33-pentamethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene

3,12,24,29,33-pentamethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene (PubChem CID 166014013) has the molecular formula C39H45BN2 and a molecular weight of 552.62 g/mol. Its IUPAC name is 3,12,24,29,33-pentamethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene.

Molecular Properties

Compound Name3,12,24,29,33-pentamethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene
PubChem CID166014013
Molecular FormulaC39H45BN2
Molecular Weight552.62 g/mol
Exact Mass552.37
IUPAC Name3,12,24,29,33-pentamethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene
SMILESCc1cc2c3c(c1)N1c4c(cccc4C4(C)CC5CCCCC5CC14C)B3c1cccc3c1N2C1(C)CCCCC31C
InChIInChI=1S/C39H45BN2/c1-24-20-31-33-32(21-24)42-35-28(37(3)22-25-12-6-7-13-26(25)23-39(37,42)5)15-11-17-30(35)40(33)29-16-10-14-27-34(29)41(31)38(4)19-9-8-18-36(27,38)2/h10-11,14-17,20-21,25-26H,6-9,12-13,18-19,22-23H2,1-5H3
InChIKeyZPXOHLBRBSOKEN-UHFFFAOYSA-N
XLogP7.65
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.62
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,12,24,29,33-pentamethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene with MolForge

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Related Compounds

16-tert-butyl-7,12,20,25-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,14,16,18(31),26,28,30(32)-nonaene
CID 166014198
17,20-ditert-butyl-3,8,25-trimethyl-21-phenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(26),9,11,13(29),15,17,19(28),20,23(27),24-decaene
CID 164770074
4,7,12,20,25-pentamethyl-16-spiro[acridine-9,9'-fluorene]-10-yl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene
CID 166014677
4,8,13-trimethyl-24-phenyl-31-thia-1,7,24-triaza-19-boradecacyclo[21.14.2.12,6.17,14.08,13.020,38.025,30.032,37.018,40.019,41]hentetraconta-2(41),3,5,14,16,18(40),20(38),21,23(39),25,27,29,32,34,36-pentadecaene
CID 170666922
5-(4,7,12,20,25-pentamethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaen-16-yl)spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]
CID 166013316
5,35-ditert-butyl-7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene
CID 166013524
16-(4a,5,7,9a-tetramethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9-ditert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaene
CID 166013459
4-tert-butyl-7,12,20,25-tetramethyl-16-(2,7,9,9-tetramethylacridin-10-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),14,16,18(31),26,28,30(32)-nonaene
CID 163603531
3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15,17,19,22(26),23-nonaene
CID 162507672
4,9,20,25-tetramethyl-N,N-bis(2-methylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,26,28,30(32)-dodecaen-16-amine
CID 166013792
19-(4-tert-butyl-2,6-dimethylphenyl)-7,12,16-trimethyl-28-oxa-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21(29),22,24,26,30-dodecaene
CID 164842361
7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.08,13.018,39.024,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene
CID 166013447

Frequently Asked Questions

What is the IUPAC name of 3,12,24,29,33-pentamethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene?
The IUPAC name of 3,12,24,29,33-pentamethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene (CID 166014013) is 3,12,24,29,33-pentamethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene.
What is the SMILES notation for 3,12,24,29,33-pentamethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene?
The canonical SMILES for 3,12,24,29,33-pentamethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene is Cc1cc2c3c(c1)N1c4c(cccc4C4(C)CC5CCCCC5CC14C)B3c1cccc3c1N2C1(C)CCCCC31C.
What is the InChIKey of 3,12,24,29,33-pentamethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene?
The InChIKey is ZPXOHLBRBSOKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45BN2/c1-24-20-31-33-32(21-24)42-35-28(37(3)22-25-12-6-7-13-26(25)23-39(37,42)5)15-11-17-30(35)40(33)29-16-10-14-27-34(29)41(31)38(4)19-9-8-18-36(27,38)2/h10-11,14-17,20-21,25-26H,6-9,12-13,18-19,22-23H2,1-5H3.
What are the key properties of 3,12,24,29,33-pentamethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene?
3,12,24,29,33-pentamethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene has a molecular weight of 552.62 g/mol, XLogP of 7.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12,24,29,33-pentamethyl-2,30-diaza-18-boradecacyclo[16.16.1.12,13.119,23.03,12.05,10.024,29.031,35.017,37.030,36]heptatriaconta-1(34),13,15,17(37),19(36),20,22,31(35),32-nonaene is sourced from PubChem (CID 166014013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).