13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene

C28H24BN3O2 — CID 71229649

IUPAC13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene
SMILESCC1(C)OB(c2ccc3c4c(ccc5cccnc54)c4nc5ccccc5n4c3c2)OC1(C)C
InChIInChI=1S/C28H24BN3O2/c1-27(2)28(3,4)34-29(33-27)18-12-14-19-23(16-18)32-22-10-6-5-9-21(22)31-26(32)20-13-11-17-8-7-15-30-25(17)24(19)20/h5-16H,1-4H3
InChIKeyNSLHYFBKHDWKID-UHFFFAOYSA-N
MW445.33 g/mol
LogP5.64
Rot. Bonds1

About 13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene

13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene (PubChem CID 71229649) has the molecular formula C28H24BN3O2 and a molecular weight of 445.33 g/mol. Its IUPAC name is 13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene.

Molecular Properties

Compound Name13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene
PubChem CID71229649
Molecular FormulaC28H24BN3O2
Molecular Weight445.33 g/mol
Exact Mass445.20
IUPAC Name13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene
SMILESCC1(C)OB(c2ccc3c4c(ccc5cccnc54)c4nc5ccccc5n4c3c2)OC1(C)C
InChIInChI=1S/C28H24BN3O2/c1-27(2)28(3,4)34-29(33-27)18-12-14-19-23(16-18)32-22-10-6-5-9-21(22)31-26(32)20-13-11-17-8-7-15-30-25(17)24(19)20/h5-16H,1-4H3
InChIKeyNSLHYFBKHDWKID-UHFFFAOYSA-N
XLogP5.64
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.33
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene?
The IUPAC name of 13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene (CID 71229649) is 13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene.
What is the SMILES notation for 13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene?
The canonical SMILES for 13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene is CC1(C)OB(c2ccc3c4c(ccc5cccnc54)c4nc5ccccc5n4c3c2)OC1(C)C.
What is the InChIKey of 13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene?
The InChIKey is NSLHYFBKHDWKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BN3O2/c1-27(2)28(3,4)34-29(33-27)18-12-14-19-23(16-18)32-22-10-6-5-9-21(22)31-26(32)20-13-11-17-8-7-15-30-25(17)24(19)20/h5-16H,1-4H3.
What are the key properties of 13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene?
13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene has a molecular weight of 445.33 g/mol, XLogP of 5.64, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene is sourced from PubChem (CID 71229649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).