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

C30H26BN3O2 — CID 123221871

IUPAC9-phenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbazole-3-carbonitrile
SMILESCC1(C)OB(c2ccc(-c3ccc4c(c3)c3cc(C#N)ccc3n4-c3ccccc3)cn2)OC1(C)C
InChIInChI=1S/C30H26BN3O2/c1-29(2)30(3,4)36-31(35-29)28-15-12-22(19-33-28)21-11-14-27-25(17-21)24-16-20(18-32)10-13-26(24)34(27)23-8-6-5-7-9-23/h5-17,19H,1-4H3
InChIKeySBCXAANLGZEJTD-UHFFFAOYSA-N
MW471.37 g/mol
LogP6.02
Rot. Bonds3

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

9-phenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbazole-3-carbonitrile (PubChem CID 123221871) has the molecular formula C30H26BN3O2 and a molecular weight of 471.37 g/mol. Its IUPAC name is 9-phenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-phenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbazole-3-carbonitrile
PubChem CID123221871
Molecular FormulaC30H26BN3O2
Molecular Weight471.37 g/mol
Exact Mass471.21
IUPAC Name9-phenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbazole-3-carbonitrile
SMILESCC1(C)OB(c2ccc(-c3ccc4c(c3)c3cc(C#N)ccc3n4-c3ccccc3)cn2)OC1(C)C
InChIInChI=1S/C30H26BN3O2/c1-29(2)30(3,4)36-31(35-29)28-15-12-22(19-33-28)21-11-14-27-25(17-21)24-16-20(18-32)10-13-26(24)34(27)23-8-6-5-7-9-23/h5-17,19H,1-4H3
InChIKeySBCXAANLGZEJTD-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-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbazole-3-carbonitrile?
The IUPAC name of 9-phenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbazole-3-carbonitrile (CID 123221871) is 9-phenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-phenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-phenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbazole-3-carbonitrile is CC1(C)OB(c2ccc(-c3ccc4c(c3)c3cc(C#N)ccc3n4-c3ccccc3)cn2)OC1(C)C.
What is the InChIKey of 9-phenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbazole-3-carbonitrile?
The InChIKey is SBCXAANLGZEJTD-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)21-11-14-27-25(17-21)24-16-20(18-32)10-13-26(24)34(27)23-8-6-5-7-9-23/h5-17,19H,1-4H3.
What are the key properties of 9-phenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbazole-3-carbonitrile?
9-phenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbazole-3-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-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbazole-3-carbonitrile is sourced from PubChem (CID 123221871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).