20-butyl-13-methyl-10,16,24-trioxa-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene

C27H23BO3 — CID 163770748

IUPAC20-butyl-13-methyl-10,16,24-trioxa-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene
SMILESCCCCc1ccc2oc3c(c2c1)Oc1cc(C)cc2c1B3c1cc3c(cc1O2)CC3
InChIInChI=1S/C27H23BO3/c1-3-4-5-16-6-9-21-19(12-16)26-27(31-21)28-20-13-17-7-8-18(17)14-22(20)29-23-10-15(2)11-24(30-26)25(23)28/h6,9-14H,3-5,7-8H2,1-2H3
InChIKeyMGFBQAIGSKGKSU-UHFFFAOYSA-N
MW406.29 g/mol
LogP4.91
Rot. Bonds3

About 20-butyl-13-methyl-10,16,24-trioxa-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene

20-butyl-13-methyl-10,16,24-trioxa-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene (PubChem CID 163770748) has the molecular formula C27H23BO3 and a molecular weight of 406.29 g/mol. Its IUPAC name is 20-butyl-13-methyl-10,16,24-trioxa-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene.

Molecular Properties

Compound Name20-butyl-13-methyl-10,16,24-trioxa-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene
PubChem CID163770748
Molecular FormulaC27H23BO3
Molecular Weight406.29 g/mol
Exact Mass406.17
IUPAC Name20-butyl-13-methyl-10,16,24-trioxa-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene
SMILESCCCCc1ccc2oc3c(c2c1)Oc1cc(C)cc2c1B3c1cc3c(cc1O2)CC3
InChIInChI=1S/C27H23BO3/c1-3-4-5-16-6-9-21-19(12-16)26-27(31-21)28-20-13-17-7-8-18(17)14-22(20)29-23-10-15(2)11-24(30-26)25(23)28/h6,9-14H,3-5,7-8H2,1-2H3
InChIKeyMGFBQAIGSKGKSU-UHFFFAOYSA-N
XLogP4.91
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.29
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 20-butyl-13-methyl-10,16,24-trioxa-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-butyl-13-methyl-10,16,24-trioxa-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene?
The IUPAC name of 20-butyl-13-methyl-10,16,24-trioxa-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene (CID 163770748) is 20-butyl-13-methyl-10,16,24-trioxa-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene.
What is the SMILES notation for 20-butyl-13-methyl-10,16,24-trioxa-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene?
The canonical SMILES for 20-butyl-13-methyl-10,16,24-trioxa-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene is CCCCc1ccc2oc3c(c2c1)Oc1cc(C)cc2c1B3c1cc3c(cc1O2)CC3.
What is the InChIKey of 20-butyl-13-methyl-10,16,24-trioxa-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene?
The InChIKey is MGFBQAIGSKGKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BO3/c1-3-4-5-16-6-9-21-19(12-16)26-27(31-21)28-20-13-17-7-8-18(17)14-22(20)29-23-10-15(2)11-24(30-26)25(23)28/h6,9-14H,3-5,7-8H2,1-2H3.
What are the key properties of 20-butyl-13-methyl-10,16,24-trioxa-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene?
20-butyl-13-methyl-10,16,24-trioxa-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene has a molecular weight of 406.29 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-butyl-13-methyl-10,16,24-trioxa-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene is sourced from PubChem (CID 163770748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).