[9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-pyridin-3-ylcarbazol-2-yl]boronic acid

C24H21BN2O2 — CID 145148571

IUPAC[9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-pyridin-3-ylcarbazol-2-yl]boronic acid
SMILESC=C/C=C\C(=C/C)n1c2ccc(-c3cccnc3)cc2c2ccc(B(O)O)cc21
InChIInChI=1S/C24H21BN2O2/c1-3-5-8-20(4-2)27-23-12-9-17(18-7-6-13-26-16-18)14-22(23)21-11-10-19(25(28)29)15-24(21)27/h3-16,28-29H,1H2,2H3/b8-5-,20-4+
InChIKeyXHVBLTZLDSHCNM-BGSINUBSSA-N
MW380.26 g/mol
LogP4.14
Rot. Bonds5

About [9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-pyridin-3-ylcarbazol-2-yl]boronic acid

[9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-pyridin-3-ylcarbazol-2-yl]boronic acid (PubChem CID 145148571) has the molecular formula C24H21BN2O2 and a molecular weight of 380.26 g/mol. Its IUPAC name is [9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-pyridin-3-ylcarbazol-2-yl]boronic acid.

Molecular Properties

Compound Name[9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-pyridin-3-ylcarbazol-2-yl]boronic acid
PubChem CID145148571
Molecular FormulaC24H21BN2O2
Molecular Weight380.26 g/mol
Exact Mass380.17
IUPAC Name[9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-pyridin-3-ylcarbazol-2-yl]boronic acid
SMILESC=C/C=C\C(=C/C)n1c2ccc(-c3cccnc3)cc2c2ccc(B(O)O)cc21
InChIInChI=1S/C24H21BN2O2/c1-3-5-8-20(4-2)27-23-12-9-17(18-7-6-13-26-16-18)14-22(23)21-11-10-19(25(28)29)15-24(21)27/h3-16,28-29H,1H2,2H3/b8-5-,20-4+
InChIKeyXHVBLTZLDSHCNM-BGSINUBSSA-N
XLogP4.14
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-pyridin-3-ylcarbazol-2-yl]boronic acid?
The IUPAC name of [9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-pyridin-3-ylcarbazol-2-yl]boronic acid (CID 145148571) is [9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-pyridin-3-ylcarbazol-2-yl]boronic acid.
What is the SMILES notation for [9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-pyridin-3-ylcarbazol-2-yl]boronic acid?
The canonical SMILES for [9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-pyridin-3-ylcarbazol-2-yl]boronic acid is C=C/C=C\C(=C/C)n1c2ccc(-c3cccnc3)cc2c2ccc(B(O)O)cc21.
What is the InChIKey of [9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-pyridin-3-ylcarbazol-2-yl]boronic acid?
The InChIKey is XHVBLTZLDSHCNM-BGSINUBSSA-N. The full InChI is InChI=1S/C24H21BN2O2/c1-3-5-8-20(4-2)27-23-12-9-17(18-7-6-13-26-16-18)14-22(23)21-11-10-19(25(28)29)15-24(21)27/h3-16,28-29H,1H2,2H3/b8-5-,20-4+.
What are the key properties of [9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-pyridin-3-ylcarbazol-2-yl]boronic acid?
[9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-pyridin-3-ylcarbazol-2-yl]boronic acid has a molecular weight of 380.26 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-6-pyridin-3-ylcarbazol-2-yl]boronic acid is sourced from PubChem (CID 145148571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).