1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8,10,12,15,17,19(26),20,22,24-undecaene

C21H13BN4 — CID 140887798

IUPAC1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8,10,12,15,17,19(26),20,22,24-undecaene
SMILESc1ccc2c(c1)-c1nccn1B1N2c2cccc3c4ccccc4n1c23
InChIInChI=1S/C21H13BN4/c1-3-9-17-14(6-1)15-8-5-11-19-20(15)26(17)22-24-13-12-23-21(24)16-7-2-4-10-18(16)25(19)22/h1-13H
InChIKeyTZOMTBCDAHHLMM-UHFFFAOYSA-N
MW332.18 g/mol
LogP4.50
Rot. Bonds

About 1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8,10,12,15,17,19(26),20,22,24-undecaene

1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8,10,12,15,17,19(26),20,22,24-undecaene (PubChem CID 140887798) has the molecular formula C21H13BN4 and a molecular weight of 332.18 g/mol. Its IUPAC name is 1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8,10,12,15,17,19(26),20,22,24-undecaene.

Molecular Properties

Compound Name1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8,10,12,15,17,19(26),20,22,24-undecaene
PubChem CID140887798
Molecular FormulaC21H13BN4
Molecular Weight332.18 g/mol
Exact Mass332.12
IUPAC Name1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8,10,12,15,17,19(26),20,22,24-undecaene
SMILESc1ccc2c(c1)-c1nccn1B1N2c2cccc3c4ccccc4n1c23
InChIInChI=1S/C21H13BN4/c1-3-9-17-14(6-1)15-8-5-11-19-20(15)26(17)22-24-13-12-23-21(24)16-7-2-4-10-18(16)25(19)22/h1-13H
InChIKeyTZOMTBCDAHHLMM-UHFFFAOYSA-N
XLogP4.50
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8,10,12,15,17,19(26),20,22,24-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8,10,12,15,17,19(26),20,22,24-undecaene?
The IUPAC name of 1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8,10,12,15,17,19(26),20,22,24-undecaene (CID 140887798) is 1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8,10,12,15,17,19(26),20,22,24-undecaene.
What is the SMILES notation for 1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8,10,12,15,17,19(26),20,22,24-undecaene?
The canonical SMILES for 1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8,10,12,15,17,19(26),20,22,24-undecaene is c1ccc2c(c1)-c1nccn1B1N2c2cccc3c4ccccc4n1c23.
What is the InChIKey of 1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8,10,12,15,17,19(26),20,22,24-undecaene?
The InChIKey is TZOMTBCDAHHLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BN4/c1-3-9-17-14(6-1)15-8-5-11-19-20(15)26(17)22-24-13-12-23-21(24)16-7-2-4-10-18(16)25(19)22/h1-13H.
What are the key properties of 1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8,10,12,15,17,19(26),20,22,24-undecaene?
1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8,10,12,15,17,19(26),20,22,24-undecaene has a molecular weight of 332.18 g/mol, XLogP of 4.50, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8,10,12,15,17,19(26),20,22,24-undecaene is sourced from PubChem (CID 140887798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).