3,5,17,23-tetraza-4-boratridecacyclo[24.6.6.67,14.14,18.02,25.03,23.05,17.06,15.08,13.027,32.033,38.022,39.040,45]pentatetraconta-2(25),6(15),8,10,12,18(39),19,21,27,29,31,33,35,37,40,42,44-heptadecaene-16,24-dione

C40H23BN4O2 — CID 172537389

IUPAC3,5,17,23-tetraza-4-boratridecacyclo[24.6.6.67,14.14,18.02,25.03,23.05,17.06,15.08,13.027,32.033,38.022,39.040,45]pentatetraconta-2(25),6(15),8,10,12,18(39),19,21,27,29,31,33,35,37,40,42,44-heptadecaene-16,24-dione
SMILESO=c1c2c(n3n1-c1cccc4c1B3n1c3c(c(=O)n1-4)C1c4ccccc4C3c3ccccc31)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C40H23BN4O2/c46-39-34-30-20-10-1-5-14-24(20)32(25-15-6-2-11-21(25)30)37(34)44-41-36-28(42(39)44)18-9-19-29(36)43-40(47)35-31-22-12-3-7-16-26(22)33(38(35)45(41)43)27-17-8-4-13-23(27)31/h1-19,30-33H
InChIKeyUEWDKIOUFJVEEA-UHFFFAOYSA-N
MW602.46 g/mol
LogP4.98
Rot. Bonds

About 3,5,17,23-tetraza-4-boratridecacyclo[24.6.6.67,14.14,18.02,25.03,23.05,17.06,15.08,13.027,32.033,38.022,39.040,45]pentatetraconta-2(25),6(15),8,10,12,18(39),19,21,27,29,31,33,35,37,40,42,44-heptadecaene-16,24-dione

3,5,17,23-tetraza-4-boratridecacyclo[24.6.6.67,14.14,18.02,25.03,23.05,17.06,15.08,13.027,32.033,38.022,39.040,45]pentatetraconta-2(25),6(15),8,10,12,18(39),19,21,27,29,31,33,35,37,40,42,44-heptadecaene-16,24-dione (PubChem CID 172537389) has the molecular formula C40H23BN4O2 and a molecular weight of 602.46 g/mol. Its IUPAC name is 3,5,17,23-tetraza-4-boratridecacyclo[24.6.6.67,14.14,18.02,25.03,23.05,17.06,15.08,13.027,32.033,38.022,39.040,45]pentatetraconta-2(25),6(15),8,10,12,18(39),19,21,27,29,31,33,35,37,40,42,44-heptadecaene-16,24-dione.

Molecular Properties

Compound Name3,5,17,23-tetraza-4-boratridecacyclo[24.6.6.67,14.14,18.02,25.03,23.05,17.06,15.08,13.027,32.033,38.022,39.040,45]pentatetraconta-2(25),6(15),8,10,12,18(39),19,21,27,29,31,33,35,37,40,42,44-heptadecaene-16,24-dione
PubChem CID172537389
Molecular FormulaC40H23BN4O2
Molecular Weight602.46 g/mol
Exact Mass602.19
IUPAC Name3,5,17,23-tetraza-4-boratridecacyclo[24.6.6.67,14.14,18.02,25.03,23.05,17.06,15.08,13.027,32.033,38.022,39.040,45]pentatetraconta-2(25),6(15),8,10,12,18(39),19,21,27,29,31,33,35,37,40,42,44-heptadecaene-16,24-dione
SMILESO=c1c2c(n3n1-c1cccc4c1B3n1c3c(c(=O)n1-4)C1c4ccccc4C3c3ccccc31)C1c3ccccc3C2c2ccccc21
InChIInChI=1S/C40H23BN4O2/c46-39-34-30-20-10-1-5-14-24(20)32(25-15-6-2-11-21(25)30)37(34)44-41-36-28(42(39)44)18-9-19-29(36)43-40(47)35-31-22-12-3-7-16-26(22)33(38(35)45(41)43)27-17-8-4-13-23(27)31/h1-19,30-33H
InChIKeyUEWDKIOUFJVEEA-UHFFFAOYSA-N
XLogP4.98
TPSA53.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.46
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,5,17,23-tetraza-4-boratridecacyclo[24.6.6.67,14.14,18.02,25.03,23.05,17.06,15.08,13.027,32.033,38.022,39.040,45]pentatetraconta-2(25),6(15),8,10,12,18(39),19,21,27,29,31,33,35,37,40,42,44-heptadecaene-16,24-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5,17,23-tetraza-4-boratridecacyclo[24.6.6.67,14.14,18.02,25.03,23.05,17.06,15.08,13.027,32.033,38.022,39.040,45]pentatetraconta-2(25),6(15),8,10,12,18(39),19,21,27,29,31,33,35,37,40,42,44-heptadecaene-16,24-dione?
The IUPAC name of 3,5,17,23-tetraza-4-boratridecacyclo[24.6.6.67,14.14,18.02,25.03,23.05,17.06,15.08,13.027,32.033,38.022,39.040,45]pentatetraconta-2(25),6(15),8,10,12,18(39),19,21,27,29,31,33,35,37,40,42,44-heptadecaene-16,24-dione (CID 172537389) is 3,5,17,23-tetraza-4-boratridecacyclo[24.6.6.67,14.14,18.02,25.03,23.05,17.06,15.08,13.027,32.033,38.022,39.040,45]pentatetraconta-2(25),6(15),8,10,12,18(39),19,21,27,29,31,33,35,37,40,42,44-heptadecaene-16,24-dione.
What is the SMILES notation for 3,5,17,23-tetraza-4-boratridecacyclo[24.6.6.67,14.14,18.02,25.03,23.05,17.06,15.08,13.027,32.033,38.022,39.040,45]pentatetraconta-2(25),6(15),8,10,12,18(39),19,21,27,29,31,33,35,37,40,42,44-heptadecaene-16,24-dione?
The canonical SMILES for 3,5,17,23-tetraza-4-boratridecacyclo[24.6.6.67,14.14,18.02,25.03,23.05,17.06,15.08,13.027,32.033,38.022,39.040,45]pentatetraconta-2(25),6(15),8,10,12,18(39),19,21,27,29,31,33,35,37,40,42,44-heptadecaene-16,24-dione is O=c1c2c(n3n1-c1cccc4c1B3n1c3c(c(=O)n1-4)C1c4ccccc4C3c3ccccc31)C1c3ccccc3C2c2ccccc21.
What is the InChIKey of 3,5,17,23-tetraza-4-boratridecacyclo[24.6.6.67,14.14,18.02,25.03,23.05,17.06,15.08,13.027,32.033,38.022,39.040,45]pentatetraconta-2(25),6(15),8,10,12,18(39),19,21,27,29,31,33,35,37,40,42,44-heptadecaene-16,24-dione?
The InChIKey is UEWDKIOUFJVEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23BN4O2/c46-39-34-30-20-10-1-5-14-24(20)32(25-15-6-2-11-21(25)30)37(34)44-41-36-28(42(39)44)18-9-19-29(36)43-40(47)35-31-22-12-3-7-16-26(22)33(38(35)45(41)43)27-17-8-4-13-23(27)31/h1-19,30-33H.
What are the key properties of 3,5,17,23-tetraza-4-boratridecacyclo[24.6.6.67,14.14,18.02,25.03,23.05,17.06,15.08,13.027,32.033,38.022,39.040,45]pentatetraconta-2(25),6(15),8,10,12,18(39),19,21,27,29,31,33,35,37,40,42,44-heptadecaene-16,24-dione?
3,5,17,23-tetraza-4-boratridecacyclo[24.6.6.67,14.14,18.02,25.03,23.05,17.06,15.08,13.027,32.033,38.022,39.040,45]pentatetraconta-2(25),6(15),8,10,12,18(39),19,21,27,29,31,33,35,37,40,42,44-heptadecaene-16,24-dione has a molecular weight of 602.46 g/mol, XLogP of 4.98, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,17,23-tetraza-4-boratridecacyclo[24.6.6.67,14.14,18.02,25.03,23.05,17.06,15.08,13.027,32.033,38.022,39.040,45]pentatetraconta-2(25),6(15),8,10,12,18(39),19,21,27,29,31,33,35,37,40,42,44-heptadecaene-16,24-dione is sourced from PubChem (CID 172537389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).