2,10,16,24-tetraza-1-boraheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-3,5,7,11(25),12,14,18,20,22-nonaene-9,17-dione

C20H11BN4O2 — CID 172537352

IUPAC2,10,16,24-tetraza-1-boraheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-3,5,7,11(25),12,14,18,20,22-nonaene-9,17-dione
SMILESO=c1c2ccccc2n2n1-c1cccc3c1B2n1c2ccccc2c(=O)n1-3
InChIInChI=1S/C20H11BN4O2/c26-19-12-6-1-3-8-14(12)24-21-18-16(22(19)24)10-5-11-17(18)23-20(27)13-7-2-4-9-15(13)25(21)23/h1-11H
InChIKeySCVLRJUNBGHTPO-UHFFFAOYSA-N
MW350.15 g/mol
LogP1.32
Rot. Bonds

About 2,10,16,24-tetraza-1-boraheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-3,5,7,11(25),12,14,18,20,22-nonaene-9,17-dione

2,10,16,24-tetraza-1-boraheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-3,5,7,11(25),12,14,18,20,22-nonaene-9,17-dione (PubChem CID 172537352) has the molecular formula C20H11BN4O2 and a molecular weight of 350.15 g/mol. Its IUPAC name is 2,10,16,24-tetraza-1-boraheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-3,5,7,11(25),12,14,18,20,22-nonaene-9,17-dione.

Molecular Properties

Compound Name2,10,16,24-tetraza-1-boraheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-3,5,7,11(25),12,14,18,20,22-nonaene-9,17-dione
PubChem CID172537352
Molecular FormulaC20H11BN4O2
Molecular Weight350.15 g/mol
Exact Mass350.10
IUPAC Name2,10,16,24-tetraza-1-boraheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-3,5,7,11(25),12,14,18,20,22-nonaene-9,17-dione
SMILESO=c1c2ccccc2n2n1-c1cccc3c1B2n1c2ccccc2c(=O)n1-3
InChIInChI=1S/C20H11BN4O2/c26-19-12-6-1-3-8-14(12)24-21-18-16(22(19)24)10-5-11-17(18)23-20(27)13-7-2-4-9-15(13)25(21)23/h1-11H
InChIKeySCVLRJUNBGHTPO-UHFFFAOYSA-N
XLogP1.32
TPSA53.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.15
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,10,16,24-tetraza-1-boraheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-3,5,7,11(25),12,14,18,20,22-nonaene-9,17-dione with MolForge

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Related Compounds

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5-phenyl-16-oxa-2,10-diaza-1-boraheptacyclo[13.11.1.02,10.04,9.011,27.017,26.018,23]heptacosa-4,6,8,11(27),12,14,17(26),18,20,22,24-undecaen-3-one
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4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2354700
3-formyl-2-oxo-1-phenylquinolin-4-olate
CID 51371497
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Frequently Asked Questions

What is the IUPAC name of 2,10,16,24-tetraza-1-boraheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-3,5,7,11(25),12,14,18,20,22-nonaene-9,17-dione?
The IUPAC name of 2,10,16,24-tetraza-1-boraheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-3,5,7,11(25),12,14,18,20,22-nonaene-9,17-dione (CID 172537352) is 2,10,16,24-tetraza-1-boraheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-3,5,7,11(25),12,14,18,20,22-nonaene-9,17-dione.
What is the SMILES notation for 2,10,16,24-tetraza-1-boraheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-3,5,7,11(25),12,14,18,20,22-nonaene-9,17-dione?
The canonical SMILES for 2,10,16,24-tetraza-1-boraheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-3,5,7,11(25),12,14,18,20,22-nonaene-9,17-dione is O=c1c2ccccc2n2n1-c1cccc3c1B2n1c2ccccc2c(=O)n1-3.
What is the InChIKey of 2,10,16,24-tetraza-1-boraheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-3,5,7,11(25),12,14,18,20,22-nonaene-9,17-dione?
The InChIKey is SCVLRJUNBGHTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BN4O2/c26-19-12-6-1-3-8-14(12)24-21-18-16(22(19)24)10-5-11-17(18)23-20(27)13-7-2-4-9-15(13)25(21)23/h1-11H.
What are the key properties of 2,10,16,24-tetraza-1-boraheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-3,5,7,11(25),12,14,18,20,22-nonaene-9,17-dione?
2,10,16,24-tetraza-1-boraheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-3,5,7,11(25),12,14,18,20,22-nonaene-9,17-dione has a molecular weight of 350.15 g/mol, XLogP of 1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10,16,24-tetraza-1-boraheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-3,5,7,11(25),12,14,18,20,22-nonaene-9,17-dione is sourced from PubChem (CID 172537352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).