7,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8(13),9,11,16,19,21,23(30),24,26,28-tetradecaene

C37H32BNO2 — CID 142290461

IUPAC7,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8(13),9,11,16,19,21,23(30),24,26,28-tetradecaene
SMILESCC1(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2c1ccc1c2ccc2c3cccc4c5ccccc5n(c12)c43
InChIInChI=1S/C37H32BNO2/c1-35(2)29-19-18-26-23(32(29)28-15-14-21(20-30(28)35)38-40-36(3,4)37(5,6)41-38)16-17-27-25-12-9-11-24-22-10-7-8-13-31(22)39(33(24)25)34(26)27/h7-20H,1-6H3
InChIKeyYIWXEIXDQAEDSB-UHFFFAOYSA-N
MW533.48 g/mol
LogP8.60
Rot. Bonds1

About 7,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8(13),9,11,16,19,21,23(30),24,26,28-tetradecaene

7,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8(13),9,11,16,19,21,23(30),24,26,28-tetradecaene (PubChem CID 142290461) has the molecular formula C37H32BNO2 and a molecular weight of 533.48 g/mol. Its IUPAC name is 7,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8(13),9,11,16,19,21,23(30),24,26,28-tetradecaene.

Molecular Properties

Compound Name7,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8(13),9,11,16,19,21,23(30),24,26,28-tetradecaene
PubChem CID142290461
Molecular FormulaC37H32BNO2
Molecular Weight533.48 g/mol
Exact Mass533.25
IUPAC Name7,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8(13),9,11,16,19,21,23(30),24,26,28-tetradecaene
SMILESCC1(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2c1ccc1c2ccc2c3cccc4c5ccccc5n(c12)c43
InChIInChI=1S/C37H32BNO2/c1-35(2)29-19-18-26-23(32(29)28-15-14-21(20-30(28)35)38-40-36(3,4)37(5,6)41-38)16-17-27-25-12-9-11-24-22-10-7-8-13-31(22)39(33(24)25)34(26)27/h7-20H,1-6H3
InChIKeyYIWXEIXDQAEDSB-UHFFFAOYSA-N
XLogP8.60
TPSA22.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.48
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8(13),9,11,16,19,21,23(30),24,26,28-tetradecaene with MolForge

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Related Compounds

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 123608284
26,26-dimethyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14-azaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15(20),16,18,21(25),22-dodecaene
CID 169023423
5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;ethane
CID 176917203
2-(24,24-dimethyl-3,10-diphenyl-21-heptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(26),2,4,6,8,10,12,14,16(27),17(25),18(23),19,21-tridecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142347613
14,14,36,36-tetramethyl-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.08,13.028,40.029,37.030,35.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7(15),8,10,12,16,19(46),20,22,25,28(40),29(37),30,32,34,38,41(45),42-henicosaene
CID 138745246
2-(6,6-dimethylindeno[2,1-b][1]benzothiol-8-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163607314
5,10-di(carbazol-9-yl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
CID 140865964
2-(9',9'-dimethylspiro[cyclohexane-1,14'-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene]-6'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162519765
4,4,5,5-tetramethyl-2-[17'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]-1,3,2-dioxaborolane
CID 153279818
2-(7,7-diphenylbenzo[g]fluoren-9-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123985149
9-(9,9-dimethylfluoren-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;molecular hydrogen
CID 144896856
2-(3',3'-dimethylspiro[fluorene-9,24'-hexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene]-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163832055

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8(13),9,11,16,19,21,23(30),24,26,28-tetradecaene?
The IUPAC name of 7,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8(13),9,11,16,19,21,23(30),24,26,28-tetradecaene (CID 142290461) is 7,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8(13),9,11,16,19,21,23(30),24,26,28-tetradecaene.
What is the SMILES notation for 7,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8(13),9,11,16,19,21,23(30),24,26,28-tetradecaene?
The canonical SMILES for 7,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8(13),9,11,16,19,21,23(30),24,26,28-tetradecaene is CC1(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2c1ccc1c2ccc2c3cccc4c5ccccc5n(c12)c43.
What is the InChIKey of 7,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8(13),9,11,16,19,21,23(30),24,26,28-tetradecaene?
The InChIKey is YIWXEIXDQAEDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32BNO2/c1-35(2)29-19-18-26-23(32(29)28-15-14-21(20-30(28)35)38-40-36(3,4)37(5,6)41-38)16-17-27-25-12-9-11-24-22-10-7-8-13-31(22)39(33(24)25)34(26)27/h7-20H,1-6H3.
What are the key properties of 7,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8(13),9,11,16,19,21,23(30),24,26,28-tetradecaene?
7,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8(13),9,11,16,19,21,23(30),24,26,28-tetradecaene has a molecular weight of 533.48 g/mol, XLogP of 8.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8(13),9,11,16,19,21,23(30),24,26,28-tetradecaene is sourced from PubChem (CID 142290461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).