8,8,14,14-tetramethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C30H32BNO2 — CID 151913796

IUPAC8,8,14,14-tetramethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCC1(C)c2ccc(B3OC(C)(C)C(C)(C)O3)c3c2-n2c4c1cccc4c1cccc(c12)C3(C)C
InChIInChI=1S/C30H32BNO2/c1-27(2)19-13-9-11-17-18-12-10-14-20-25(18)32(24(17)19)26-21(27)15-16-22(23(26)28(20,3)4)31-33-29(5,6)30(7,8)34-31/h9-16H,1-8H3
InChIKeySVINCXXZRYIQIA-UHFFFAOYSA-N
MW449.40 g/mol
LogP6.36
Rot. Bonds1

About 8,8,14,14-tetramethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

8,8,14,14-tetramethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 151913796) has the molecular formula C30H32BNO2 and a molecular weight of 449.40 g/mol. Its IUPAC name is 8,8,14,14-tetramethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name8,8,14,14-tetramethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
PubChem CID151913796
Molecular FormulaC30H32BNO2
Molecular Weight449.40 g/mol
Exact Mass449.25
IUPAC Name8,8,14,14-tetramethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCC1(C)c2ccc(B3OC(C)(C)C(C)(C)O3)c3c2-n2c4c1cccc4c1cccc(c12)C3(C)C
InChIInChI=1S/C30H32BNO2/c1-27(2)19-13-9-11-17-18-12-10-14-20-25(18)32(24(17)19)26-21(27)15-16-22(23(26)28(20,3)4)31-33-29(5,6)30(7,8)34-31/h9-16H,1-8H3
InChIKeySVINCXXZRYIQIA-UHFFFAOYSA-N
XLogP6.36
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.40
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8,8,14,14-tetramethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,8,14,14-tetramethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 8,8,14,14-tetramethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 151913796) is 8,8,14,14-tetramethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 8,8,14,14-tetramethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 8,8,14,14-tetramethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is CC1(C)c2ccc(B3OC(C)(C)C(C)(C)O3)c3c2-n2c4c1cccc4c1cccc(c12)C3(C)C.
What is the InChIKey of 8,8,14,14-tetramethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The InChIKey is SVINCXXZRYIQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BNO2/c1-27(2)19-13-9-11-17-18-12-10-14-20-25(18)32(24(17)19)26-21(27)15-16-22(23(26)28(20,3)4)31-33-29(5,6)30(7,8)34-31/h9-16H,1-8H3.
What are the key properties of 8,8,14,14-tetramethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
8,8,14,14-tetramethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 449.40 g/mol, XLogP of 6.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,14,14-tetramethyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 151913796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).