9-phenyl-7-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbazole-2-carbonitrile

C30H26BN3O2 — CID 140820317

IUPAC9-phenyl-7-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbazole-2-carbonitrile
SMILESCC1(C)OB(c2ccc(-c3ccc4c5ccc(C#N)cc5n(-c5ccccc5)c4c3)cn2)OC1(C)C
InChIInChI=1S/C30H26BN3O2/c1-29(2)30(3,4)36-31(35-29)28-15-12-22(19-33-28)21-11-14-25-24-13-10-20(18-32)16-26(24)34(27(25)17-21)23-8-6-5-7-9-23/h5-17,19H,1-4H3
InChIKeyAVERGANANKTXCP-UHFFFAOYSA-N
MW471.37 g/mol
LogP6.02
Rot. Bonds3

About 9-phenyl-7-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbazole-2-carbonitrile

9-phenyl-7-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbazole-2-carbonitrile (PubChem CID 140820317) has the molecular formula C30H26BN3O2 and a molecular weight of 471.37 g/mol. Its IUPAC name is 9-phenyl-7-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbazole-2-carbonitrile.

Molecular Properties

Compound Name9-phenyl-7-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbazole-2-carbonitrile
PubChem CID140820317
Molecular FormulaC30H26BN3O2
Molecular Weight471.37 g/mol
Exact Mass471.21
IUPAC Name9-phenyl-7-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbazole-2-carbonitrile
SMILESCC1(C)OB(c2ccc(-c3ccc4c5ccc(C#N)cc5n(-c5ccccc5)c4c3)cn2)OC1(C)C
InChIInChI=1S/C30H26BN3O2/c1-29(2)30(3,4)36-31(35-29)28-15-12-22(19-33-28)21-11-14-25-24-13-10-20(18-32)16-26(24)34(27(25)17-21)23-8-6-5-7-9-23/h5-17,19H,1-4H3
InChIKeyAVERGANANKTXCP-UHFFFAOYSA-N
XLogP6.02
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.37
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-phenyl-7-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbazole-2-carbonitrile?
The IUPAC name of 9-phenyl-7-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbazole-2-carbonitrile (CID 140820317) is 9-phenyl-7-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbazole-2-carbonitrile.
What is the SMILES notation for 9-phenyl-7-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbazole-2-carbonitrile?
The canonical SMILES for 9-phenyl-7-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbazole-2-carbonitrile is CC1(C)OB(c2ccc(-c3ccc4c5ccc(C#N)cc5n(-c5ccccc5)c4c3)cn2)OC1(C)C.
What is the InChIKey of 9-phenyl-7-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbazole-2-carbonitrile?
The InChIKey is AVERGANANKTXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BN3O2/c1-29(2)30(3,4)36-31(35-29)28-15-12-22(19-33-28)21-11-14-25-24-13-10-20(18-32)16-26(24)34(27(25)17-21)23-8-6-5-7-9-23/h5-17,19H,1-4H3.
What are the key properties of 9-phenyl-7-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbazole-2-carbonitrile?
9-phenyl-7-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbazole-2-carbonitrile has a molecular weight of 471.37 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-7-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbazole-2-carbonitrile is sourced from PubChem (CID 140820317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).