21-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24,26,28-tetradecaene

C33H27BN2O2 — CID 58037727

IUPAC21-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24,26,28-tetradecaene
SMILESCC1(C)OB(c2ccc3c(c2)c2ccccc2n2c3nc3c4ccccc4c4ccccc4c32)OC1(C)C
InChIInChI=1S/C33H27BN2O2/c1-32(2)33(3,4)38-34(37-32)20-17-18-26-27(19-20)23-13-9-10-16-28(23)36-30-25-15-8-6-12-22(25)21-11-5-7-14-24(21)29(30)35-31(26)36/h5-19H,1-4H3
InChIKeyNZXJFHDHWTUTTK-UHFFFAOYSA-N
MW494.40 g/mol
LogP7.40
Rot. Bonds1

About 21-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24,26,28-tetradecaene

21-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24,26,28-tetradecaene (PubChem CID 58037727) has the molecular formula C33H27BN2O2 and a molecular weight of 494.40 g/mol. Its IUPAC name is 21-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24,26,28-tetradecaene.

Molecular Properties

Compound Name21-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24,26,28-tetradecaene
PubChem CID58037727
Molecular FormulaC33H27BN2O2
Molecular Weight494.40 g/mol
Exact Mass494.22
IUPAC Name21-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24,26,28-tetradecaene
SMILESCC1(C)OB(c2ccc3c(c2)c2ccccc2n2c3nc3c4ccccc4c4ccccc4c32)OC1(C)C
InChIInChI=1S/C33H27BN2O2/c1-32(2)33(3,4)38-34(37-32)20-17-18-26-27(19-20)23-13-9-10-16-28(23)36-30-25-15-8-6-12-22(25)21-11-5-7-14-24(21)29(30)35-31(26)36/h5-19H,1-4H3
InChIKeyNZXJFHDHWTUTTK-UHFFFAOYSA-N
XLogP7.40
TPSA35.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.40
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 21-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24,26,28-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24,26,28-tetradecaene?
The IUPAC name of 21-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24,26,28-tetradecaene (CID 58037727) is 21-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24,26,28-tetradecaene.
What is the SMILES notation for 21-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24,26,28-tetradecaene?
The canonical SMILES for 21-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24,26,28-tetradecaene is CC1(C)OB(c2ccc3c(c2)c2ccccc2n2c3nc3c4ccccc4c4ccccc4c32)OC1(C)C.
What is the InChIKey of 21-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24,26,28-tetradecaene?
The InChIKey is NZXJFHDHWTUTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27BN2O2/c1-32(2)33(3,4)38-34(37-32)20-17-18-26-27(19-20)23-13-9-10-16-28(23)36-30-25-15-8-6-12-22(25)21-11-5-7-14-24(21)29(30)35-31(26)36/h5-19H,1-4H3.
What are the key properties of 21-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24,26,28-tetradecaene?
21-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24,26,28-tetradecaene has a molecular weight of 494.40 g/mol, XLogP of 7.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24,26,28-tetradecaene is sourced from PubChem (CID 58037727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).