5,11,11,17-tetramethyl-4,6,16,18-tetraza-1-boraoctacyclo[13.9.2.02,10.03,7.04,23.012,25.018,26.019,24]hexacosa-2(10),3(7),5,8,12(25),13,15(26),16,19,21,23-undecaene

C25H19BN4 — CID 156854896

IUPAC5,11,11,17-tetramethyl-4,6,16,18-tetraza-1-boraoctacyclo[13.9.2.02,10.03,7.04,23.012,25.018,26.019,24]hexacosa-2(10),3(7),5,8,12(25),13,15(26),16,19,21,23-undecaene
SMILESCc1nc2ccc3c4c2n1-c1cccc2c1B4c1c(ccc4nc(C)n-2c14)C3(C)C
InChIInChI=1S/C25H19BN4/c1-12-27-16-10-8-14-20-23(16)29(12)18-6-5-7-19-22(18)26(20)21-15(25(14,3)4)9-11-17-24(21)30(19)13(2)28-17/h5-11H,1-4H3
InChIKeyDNSYYQOQURVGSL-UHFFFAOYSA-N
MW386.27 g/mol
LogP2.76
Rot. Bonds

About 5,11,11,17-tetramethyl-4,6,16,18-tetraza-1-boraoctacyclo[13.9.2.02,10.03,7.04,23.012,25.018,26.019,24]hexacosa-2(10),3(7),5,8,12(25),13,15(26),16,19,21,23-undecaene

5,11,11,17-tetramethyl-4,6,16,18-tetraza-1-boraoctacyclo[13.9.2.02,10.03,7.04,23.012,25.018,26.019,24]hexacosa-2(10),3(7),5,8,12(25),13,15(26),16,19,21,23-undecaene (PubChem CID 156854896) has the molecular formula C25H19BN4 and a molecular weight of 386.27 g/mol. Its IUPAC name is 5,11,11,17-tetramethyl-4,6,16,18-tetraza-1-boraoctacyclo[13.9.2.02,10.03,7.04,23.012,25.018,26.019,24]hexacosa-2(10),3(7),5,8,12(25),13,15(26),16,19,21,23-undecaene.

Molecular Properties

Compound Name5,11,11,17-tetramethyl-4,6,16,18-tetraza-1-boraoctacyclo[13.9.2.02,10.03,7.04,23.012,25.018,26.019,24]hexacosa-2(10),3(7),5,8,12(25),13,15(26),16,19,21,23-undecaene
PubChem CID156854896
Molecular FormulaC25H19BN4
Molecular Weight386.27 g/mol
Exact Mass386.17
IUPAC Name5,11,11,17-tetramethyl-4,6,16,18-tetraza-1-boraoctacyclo[13.9.2.02,10.03,7.04,23.012,25.018,26.019,24]hexacosa-2(10),3(7),5,8,12(25),13,15(26),16,19,21,23-undecaene
SMILESCc1nc2ccc3c4c2n1-c1cccc2c1B4c1c(ccc4nc(C)n-2c14)C3(C)C
InChIInChI=1S/C25H19BN4/c1-12-27-16-10-8-14-20-23(16)29(12)18-6-5-7-19-22(18)26(20)21-15(25(14,3)4)9-11-17-24(21)30(19)13(2)28-17/h5-11H,1-4H3
InChIKeyDNSYYQOQURVGSL-UHFFFAOYSA-N
XLogP2.76
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,11,11,17-tetramethyl-4,6,16,18-tetraza-1-boraoctacyclo[13.9.2.02,10.03,7.04,23.012,25.018,26.019,24]hexacosa-2(10),3(7),5,8,12(25),13,15(26),16,19,21,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11,11,17-tetramethyl-4,6,16,18-tetraza-1-boraoctacyclo[13.9.2.02,10.03,7.04,23.012,25.018,26.019,24]hexacosa-2(10),3(7),5,8,12(25),13,15(26),16,19,21,23-undecaene?
The IUPAC name of 5,11,11,17-tetramethyl-4,6,16,18-tetraza-1-boraoctacyclo[13.9.2.02,10.03,7.04,23.012,25.018,26.019,24]hexacosa-2(10),3(7),5,8,12(25),13,15(26),16,19,21,23-undecaene (CID 156854896) is 5,11,11,17-tetramethyl-4,6,16,18-tetraza-1-boraoctacyclo[13.9.2.02,10.03,7.04,23.012,25.018,26.019,24]hexacosa-2(10),3(7),5,8,12(25),13,15(26),16,19,21,23-undecaene.
What is the SMILES notation for 5,11,11,17-tetramethyl-4,6,16,18-tetraza-1-boraoctacyclo[13.9.2.02,10.03,7.04,23.012,25.018,26.019,24]hexacosa-2(10),3(7),5,8,12(25),13,15(26),16,19,21,23-undecaene?
The canonical SMILES for 5,11,11,17-tetramethyl-4,6,16,18-tetraza-1-boraoctacyclo[13.9.2.02,10.03,7.04,23.012,25.018,26.019,24]hexacosa-2(10),3(7),5,8,12(25),13,15(26),16,19,21,23-undecaene is Cc1nc2ccc3c4c2n1-c1cccc2c1B4c1c(ccc4nc(C)n-2c14)C3(C)C.
What is the InChIKey of 5,11,11,17-tetramethyl-4,6,16,18-tetraza-1-boraoctacyclo[13.9.2.02,10.03,7.04,23.012,25.018,26.019,24]hexacosa-2(10),3(7),5,8,12(25),13,15(26),16,19,21,23-undecaene?
The InChIKey is DNSYYQOQURVGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BN4/c1-12-27-16-10-8-14-20-23(16)29(12)18-6-5-7-19-22(18)26(20)21-15(25(14,3)4)9-11-17-24(21)30(19)13(2)28-17/h5-11H,1-4H3.
What are the key properties of 5,11,11,17-tetramethyl-4,6,16,18-tetraza-1-boraoctacyclo[13.9.2.02,10.03,7.04,23.012,25.018,26.019,24]hexacosa-2(10),3(7),5,8,12(25),13,15(26),16,19,21,23-undecaene?
5,11,11,17-tetramethyl-4,6,16,18-tetraza-1-boraoctacyclo[13.9.2.02,10.03,7.04,23.012,25.018,26.019,24]hexacosa-2(10),3(7),5,8,12(25),13,15(26),16,19,21,23-undecaene has a molecular weight of 386.27 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,11,17-tetramethyl-4,6,16,18-tetraza-1-boraoctacyclo[13.9.2.02,10.03,7.04,23.012,25.018,26.019,24]hexacosa-2(10),3(7),5,8,12(25),13,15(26),16,19,21,23-undecaene is sourced from PubChem (CID 156854896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).