10,16-dioxa-3-boraoctacyclo[20.6.2.13,11.02,17.04,9.019,29.026,30.015,31]hentriaconta-1(29),2(17),4,6,8,11(31),12,14,18,20,22(30),23,25,27-tetradecaene

C28H15BO2 — CID 123766763

IUPAC10,16-dioxa-3-boraoctacyclo[20.6.2.13,11.02,17.04,9.019,29.026,30.015,31]hentriaconta-1(29),2(17),4,6,8,11(31),12,14,18,20,22(30),23,25,27-tetradecaene
SMILESc1ccc2c(c1)Oc1cccc3c1B2c1c(cc2ccc4cccc5ccc1c2c45)O3
InChIInChI=1S/C28H15BO2/c1-2-8-21-20(7-1)29-27-19-14-13-17-6-3-5-16-11-12-18(26(19)25(16)17)15-24(27)31-23-10-4-9-22(30-21)28(23)29/h1-15H
InChIKeyBVTJDSTYNHZGJQ-UHFFFAOYSA-N
MW394.24 g/mol
LogP5.31
Rot. Bonds

About 10,16-dioxa-3-boraoctacyclo[20.6.2.13,11.02,17.04,9.019,29.026,30.015,31]hentriaconta-1(29),2(17),4,6,8,11(31),12,14,18,20,22(30),23,25,27-tetradecaene

10,16-dioxa-3-boraoctacyclo[20.6.2.13,11.02,17.04,9.019,29.026,30.015,31]hentriaconta-1(29),2(17),4,6,8,11(31),12,14,18,20,22(30),23,25,27-tetradecaene (PubChem CID 123766763) has the molecular formula C28H15BO2 and a molecular weight of 394.24 g/mol. Its IUPAC name is 10,16-dioxa-3-boraoctacyclo[20.6.2.13,11.02,17.04,9.019,29.026,30.015,31]hentriaconta-1(29),2(17),4,6,8,11(31),12,14,18,20,22(30),23,25,27-tetradecaene.

Molecular Properties

Compound Name10,16-dioxa-3-boraoctacyclo[20.6.2.13,11.02,17.04,9.019,29.026,30.015,31]hentriaconta-1(29),2(17),4,6,8,11(31),12,14,18,20,22(30),23,25,27-tetradecaene
PubChem CID123766763
Molecular FormulaC28H15BO2
Molecular Weight394.24 g/mol
Exact Mass394.12
IUPAC Name10,16-dioxa-3-boraoctacyclo[20.6.2.13,11.02,17.04,9.019,29.026,30.015,31]hentriaconta-1(29),2(17),4,6,8,11(31),12,14,18,20,22(30),23,25,27-tetradecaene
SMILESc1ccc2c(c1)Oc1cccc3c1B2c1c(cc2ccc4cccc5ccc1c2c45)O3
InChIInChI=1S/C28H15BO2/c1-2-8-21-20(7-1)29-27-19-14-13-17-6-3-5-16-11-12-18(26(19)25(16)17)15-24(27)31-23-10-4-9-22(30-21)28(23)29/h1-15H
InChIKeyBVTJDSTYNHZGJQ-UHFFFAOYSA-N
XLogP5.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.24
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10,16-dioxa-3-boraoctacyclo[20.6.2.13,11.02,17.04,9.019,29.026,30.015,31]hentriaconta-1(29),2(17),4,6,8,11(31),12,14,18,20,22(30),23,25,27-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,16-dioxa-3-boraoctacyclo[20.6.2.13,11.02,17.04,9.019,29.026,30.015,31]hentriaconta-1(29),2(17),4,6,8,11(31),12,14,18,20,22(30),23,25,27-tetradecaene?
The IUPAC name of 10,16-dioxa-3-boraoctacyclo[20.6.2.13,11.02,17.04,9.019,29.026,30.015,31]hentriaconta-1(29),2(17),4,6,8,11(31),12,14,18,20,22(30),23,25,27-tetradecaene (CID 123766763) is 10,16-dioxa-3-boraoctacyclo[20.6.2.13,11.02,17.04,9.019,29.026,30.015,31]hentriaconta-1(29),2(17),4,6,8,11(31),12,14,18,20,22(30),23,25,27-tetradecaene.
What is the SMILES notation for 10,16-dioxa-3-boraoctacyclo[20.6.2.13,11.02,17.04,9.019,29.026,30.015,31]hentriaconta-1(29),2(17),4,6,8,11(31),12,14,18,20,22(30),23,25,27-tetradecaene?
The canonical SMILES for 10,16-dioxa-3-boraoctacyclo[20.6.2.13,11.02,17.04,9.019,29.026,30.015,31]hentriaconta-1(29),2(17),4,6,8,11(31),12,14,18,20,22(30),23,25,27-tetradecaene is c1ccc2c(c1)Oc1cccc3c1B2c1c(cc2ccc4cccc5ccc1c2c45)O3.
What is the InChIKey of 10,16-dioxa-3-boraoctacyclo[20.6.2.13,11.02,17.04,9.019,29.026,30.015,31]hentriaconta-1(29),2(17),4,6,8,11(31),12,14,18,20,22(30),23,25,27-tetradecaene?
The InChIKey is BVTJDSTYNHZGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15BO2/c1-2-8-21-20(7-1)29-27-19-14-13-17-6-3-5-16-11-12-18(26(19)25(16)17)15-24(27)31-23-10-4-9-22(30-21)28(23)29/h1-15H.
What are the key properties of 10,16-dioxa-3-boraoctacyclo[20.6.2.13,11.02,17.04,9.019,29.026,30.015,31]hentriaconta-1(29),2(17),4,6,8,11(31),12,14,18,20,22(30),23,25,27-tetradecaene?
10,16-dioxa-3-boraoctacyclo[20.6.2.13,11.02,17.04,9.019,29.026,30.015,31]hentriaconta-1(29),2(17),4,6,8,11(31),12,14,18,20,22(30),23,25,27-tetradecaene has a molecular weight of 394.24 g/mol, XLogP of 5.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,16-dioxa-3-boraoctacyclo[20.6.2.13,11.02,17.04,9.019,29.026,30.015,31]hentriaconta-1(29),2(17),4,6,8,11(31),12,14,18,20,22(30),23,25,27-tetradecaene is sourced from PubChem (CID 123766763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).