14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene

C29H25BN2O2 — CID 58037749

IUPAC14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene
SMILESCC1(C)OB(c2ccc3c(c2)c2cc4ccccc4cc2n2c4ccccc4nc32)OC1(C)C
InChIInChI=1S/C29H25BN2O2/c1-28(2)29(3,4)34-30(33-28)20-13-14-21-22(17-20)23-15-18-9-5-6-10-19(18)16-26(23)32-25-12-8-7-11-24(25)31-27(21)32/h5-17H,1-4H3
InChIKeyREPHJFNFOMNZDY-UHFFFAOYSA-N
MW444.34 g/mol
LogP6.25
Rot. Bonds1

About 14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene

14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene (PubChem CID 58037749) has the molecular formula C29H25BN2O2 and a molecular weight of 444.34 g/mol. Its IUPAC name is 14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene.

Molecular Properties

Compound Name14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene
PubChem CID58037749
Molecular FormulaC29H25BN2O2
Molecular Weight444.34 g/mol
Exact Mass444.20
IUPAC Name14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene
SMILESCC1(C)OB(c2ccc3c(c2)c2cc4ccccc4cc2n2c4ccccc4nc32)OC1(C)C
InChIInChI=1S/C29H25BN2O2/c1-28(2)29(3,4)34-30(33-28)20-13-14-21-22(17-20)23-15-18-9-5-6-10-19(18)16-26(23)32-25-12-8-7-11-24(25)31-27(21)32/h5-17H,1-4H3
InChIKeyREPHJFNFOMNZDY-UHFFFAOYSA-N
XLogP6.25
TPSA35.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.34
LogP ≤ 56.25
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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene?
The IUPAC name of 14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene (CID 58037749) is 14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene.
What is the SMILES notation for 14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene?
The canonical SMILES for 14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene is CC1(C)OB(c2ccc3c(c2)c2cc4ccccc4cc2n2c4ccccc4nc32)OC1(C)C.
What is the InChIKey of 14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene?
The InChIKey is REPHJFNFOMNZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BN2O2/c1-28(2)29(3,4)34-30(33-28)20-13-14-21-22(17-20)23-15-18-9-5-6-10-19(18)16-26(23)32-25-12-8-7-11-24(25)31-27(21)32/h5-17H,1-4H3.
What are the key properties of 14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene?
14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene has a molecular weight of 444.34 g/mol, XLogP of 6.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11(16),12,14,17,19,21,23-dodecaene is sourced from PubChem (CID 58037749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).