24-ethenyl-23-[(Z)-prop-1-enyl]-1,15,25-triaza-2,16,26-triboranonacyclo[24.12.0.02,15.03,8.09,14.016,25.017,22.027,32.033,38]octatriaconta-3,5,7,9,11,13,17,19,21,23,27,29,31,33,35,37-hexadecaene

C37H28B3N3 — CID 174144967

IUPAC24-ethenyl-23-[(Z)-prop-1-enyl]-1,15,25-triaza-2,16,26-triboranonacyclo[24.12.0.02,15.03,8.09,14.016,25.017,22.027,32.033,38]octatriaconta-3,5,7,9,11,13,17,19,21,23,27,29,31,33,35,37-hexadecaene
SMILESC=CC1=C(/C=C\C)c2ccccc2B2N1B1c3ccccc3-c3ccccc3N1B1c3ccccc3-c3ccccc3N21
InChIInChI=1S/C37H28B3N3/c1-3-15-29-26-16-5-10-21-32(26)38-41(35(29)4-2)39-33-22-11-6-17-27(33)30-19-8-13-24-36(30)43(39)40-34-23-12-7-18-28(34)31-20-9-14-25-37(31)42(38)40/h3-25H,2H2,1H3/b15-3-
InChIKeyBIVWODDAVDWBHD-CQPUUCJISA-N
MW547.09 g/mol
LogP5.95
Rot. Bonds2

About 24-ethenyl-23-[(Z)-prop-1-enyl]-1,15,25-triaza-2,16,26-triboranonacyclo[24.12.0.02,15.03,8.09,14.016,25.017,22.027,32.033,38]octatriaconta-3,5,7,9,11,13,17,19,21,23,27,29,31,33,35,37-hexadecaene

24-ethenyl-23-[(Z)-prop-1-enyl]-1,15,25-triaza-2,16,26-triboranonacyclo[24.12.0.02,15.03,8.09,14.016,25.017,22.027,32.033,38]octatriaconta-3,5,7,9,11,13,17,19,21,23,27,29,31,33,35,37-hexadecaene (PubChem CID 174144967) has the molecular formula C37H28B3N3 and a molecular weight of 547.09 g/mol. Its IUPAC name is 24-ethenyl-23-[(Z)-prop-1-enyl]-1,15,25-triaza-2,16,26-triboranonacyclo[24.12.0.02,15.03,8.09,14.016,25.017,22.027,32.033,38]octatriaconta-3,5,7,9,11,13,17,19,21,23,27,29,31,33,35,37-hexadecaene.

Molecular Properties

Compound Name24-ethenyl-23-[(Z)-prop-1-enyl]-1,15,25-triaza-2,16,26-triboranonacyclo[24.12.0.02,15.03,8.09,14.016,25.017,22.027,32.033,38]octatriaconta-3,5,7,9,11,13,17,19,21,23,27,29,31,33,35,37-hexadecaene
PubChem CID174144967
Molecular FormulaC37H28B3N3
Molecular Weight547.09 g/mol
Exact Mass547.26
IUPAC Name24-ethenyl-23-[(Z)-prop-1-enyl]-1,15,25-triaza-2,16,26-triboranonacyclo[24.12.0.02,15.03,8.09,14.016,25.017,22.027,32.033,38]octatriaconta-3,5,7,9,11,13,17,19,21,23,27,29,31,33,35,37-hexadecaene
SMILESC=CC1=C(/C=C\C)c2ccccc2B2N1B1c3ccccc3-c3ccccc3N1B1c3ccccc3-c3ccccc3N21
InChIInChI=1S/C37H28B3N3/c1-3-15-29-26-16-5-10-21-32(26)38-41(35(29)4-2)39-33-22-11-6-17-27(33)30-19-8-13-24-36(30)43(39)40-34-23-12-7-18-28(34)31-20-9-14-25-37(31)42(38)40/h3-25H,2H2,1H3/b15-3-
InChIKeyBIVWODDAVDWBHD-CQPUUCJISA-N
XLogP5.95
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.09
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 24-ethenyl-23-[(Z)-prop-1-enyl]-1,15,25-triaza-2,16,26-triboranonacyclo[24.12.0.02,15.03,8.09,14.016,25.017,22.027,32.033,38]octatriaconta-3,5,7,9,11,13,17,19,21,23,27,29,31,33,35,37-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 24-ethenyl-23-[(Z)-prop-1-enyl]-1,15,25-triaza-2,16,26-triboranonacyclo[24.12.0.02,15.03,8.09,14.016,25.017,22.027,32.033,38]octatriaconta-3,5,7,9,11,13,17,19,21,23,27,29,31,33,35,37-hexadecaene?
The IUPAC name of 24-ethenyl-23-[(Z)-prop-1-enyl]-1,15,25-triaza-2,16,26-triboranonacyclo[24.12.0.02,15.03,8.09,14.016,25.017,22.027,32.033,38]octatriaconta-3,5,7,9,11,13,17,19,21,23,27,29,31,33,35,37-hexadecaene (CID 174144967) is 24-ethenyl-23-[(Z)-prop-1-enyl]-1,15,25-triaza-2,16,26-triboranonacyclo[24.12.0.02,15.03,8.09,14.016,25.017,22.027,32.033,38]octatriaconta-3,5,7,9,11,13,17,19,21,23,27,29,31,33,35,37-hexadecaene.
What is the SMILES notation for 24-ethenyl-23-[(Z)-prop-1-enyl]-1,15,25-triaza-2,16,26-triboranonacyclo[24.12.0.02,15.03,8.09,14.016,25.017,22.027,32.033,38]octatriaconta-3,5,7,9,11,13,17,19,21,23,27,29,31,33,35,37-hexadecaene?
The canonical SMILES for 24-ethenyl-23-[(Z)-prop-1-enyl]-1,15,25-triaza-2,16,26-triboranonacyclo[24.12.0.02,15.03,8.09,14.016,25.017,22.027,32.033,38]octatriaconta-3,5,7,9,11,13,17,19,21,23,27,29,31,33,35,37-hexadecaene is C=CC1=C(/C=C\C)c2ccccc2B2N1B1c3ccccc3-c3ccccc3N1B1c3ccccc3-c3ccccc3N21.
What is the InChIKey of 24-ethenyl-23-[(Z)-prop-1-enyl]-1,15,25-triaza-2,16,26-triboranonacyclo[24.12.0.02,15.03,8.09,14.016,25.017,22.027,32.033,38]octatriaconta-3,5,7,9,11,13,17,19,21,23,27,29,31,33,35,37-hexadecaene?
The InChIKey is BIVWODDAVDWBHD-CQPUUCJISA-N. The full InChI is InChI=1S/C37H28B3N3/c1-3-15-29-26-16-5-10-21-32(26)38-41(35(29)4-2)39-33-22-11-6-17-27(33)30-19-8-13-24-36(30)43(39)40-34-23-12-7-18-28(34)31-20-9-14-25-37(31)42(38)40/h3-25H,2H2,1H3/b15-3-.
What are the key properties of 24-ethenyl-23-[(Z)-prop-1-enyl]-1,15,25-triaza-2,16,26-triboranonacyclo[24.12.0.02,15.03,8.09,14.016,25.017,22.027,32.033,38]octatriaconta-3,5,7,9,11,13,17,19,21,23,27,29,31,33,35,37-hexadecaene?
24-ethenyl-23-[(Z)-prop-1-enyl]-1,15,25-triaza-2,16,26-triboranonacyclo[24.12.0.02,15.03,8.09,14.016,25.017,22.027,32.033,38]octatriaconta-3,5,7,9,11,13,17,19,21,23,27,29,31,33,35,37-hexadecaene has a molecular weight of 547.09 g/mol, XLogP of 5.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 24-ethenyl-23-[(Z)-prop-1-enyl]-1,15,25-triaza-2,16,26-triboranonacyclo[24.12.0.02,15.03,8.09,14.016,25.017,22.027,32.033,38]octatriaconta-3,5,7,9,11,13,17,19,21,23,27,29,31,33,35,37-hexadecaene is sourced from PubChem (CID 174144967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).