26-(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),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene

C33H27BN2O2 — CID 58038025

IUPAC26-(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),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene
SMILESCC1(C)OB(c2ccc3c(c2)c2ccccc2c2nc4c5ccccc5c5ccccc5c4n32)OC1(C)C
InChIInChI=1S/C33H27BN2O2/c1-32(2)33(3,4)38-34(37-32)20-17-18-28-27(19-20)23-13-7-10-16-26(23)31-35-29-24-14-8-5-11-21(24)22-12-6-9-15-25(22)30(29)36(28)31/h5-19H,1-4H3
InChIKeyXYEAKGMJJUQQSW-UHFFFAOYSA-N
MW494.40 g/mol
LogP7.40
Rot. Bonds1

About 26-(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),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene

26-(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),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene (PubChem CID 58038025) has the molecular formula C33H27BN2O2 and a molecular weight of 494.40 g/mol. Its IUPAC name is 26-(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),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene.

Molecular Properties

Compound Name26-(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),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene
PubChem CID58038025
Molecular FormulaC33H27BN2O2
Molecular Weight494.40 g/mol
Exact Mass494.22
IUPAC Name26-(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),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene
SMILESCC1(C)OB(c2ccc3c(c2)c2ccccc2c2nc4c5ccccc5c5ccccc5c4n32)OC1(C)C
InChIInChI=1S/C33H27BN2O2/c1-32(2)33(3,4)38-34(37-32)20-17-18-28-27(19-20)23-13-7-10-16-26(23)31-35-29-24-14-8-5-11-21(24)22-12-6-9-15-25(22)30(29)36(28)31/h5-19H,1-4H3
InChIKeyXYEAKGMJJUQQSW-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 26-(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),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26-(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),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene?
The IUPAC name of 26-(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),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene (CID 58038025) is 26-(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),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene.
What is the SMILES notation for 26-(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),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene?
The canonical SMILES for 26-(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),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene is CC1(C)OB(c2ccc3c(c2)c2ccccc2c2nc4c5ccccc5c5ccccc5c4n32)OC1(C)C.
What is the InChIKey of 26-(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),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene?
The InChIKey is XYEAKGMJJUQQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27BN2O2/c1-32(2)33(3,4)38-34(37-32)20-17-18-28-27(19-20)23-13-7-10-16-26(23)31-35-29-24-14-8-5-11-21(24)22-12-6-9-15-25(22)30(29)36(28)31/h5-19H,1-4H3.
What are the key properties of 26-(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),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene?
26-(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),3,5,7,9,11,13,16,18,20,22,24(29),25,27-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 26-(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),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene is sourced from PubChem (CID 58038025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).