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

C29H27BN2O2 — CID 66801433

IUPAC9-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]carbazole
SMILESCC1(C)OB(c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc2)OC1(C)C
InChIInChI=1S/C29H27BN2O2/c1-28(2)29(3,4)34-30(33-28)21-15-18-25(31-19-21)20-13-16-22(17-14-20)32-26-11-7-5-9-23(26)24-10-6-8-12-27(24)32/h5-19H,1-4H3
InChIKeyZXWQPUBRFNTAOB-UHFFFAOYSA-N
MW446.36 g/mol
LogP6.14
Rot. Bonds3

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

9-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]carbazole (PubChem CID 66801433) has the molecular formula C29H27BN2O2 and a molecular weight of 446.36 g/mol. Its IUPAC name is 9-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]carbazole.

Molecular Properties

Compound Name9-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]carbazole
PubChem CID66801433
Molecular FormulaC29H27BN2O2
Molecular Weight446.36 g/mol
Exact Mass446.22
IUPAC Name9-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]carbazole
SMILESCC1(C)OB(c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc2)OC1(C)C
InChIInChI=1S/C29H27BN2O2/c1-28(2)29(3,4)34-30(33-28)21-15-18-25(31-19-21)20-13-16-22(17-14-20)32-26-11-7-5-9-23(26)24-10-6-8-12-27(24)32/h5-19H,1-4H3
InChIKeyZXWQPUBRFNTAOB-UHFFFAOYSA-N
XLogP6.14
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.36
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]carbazole?
The IUPAC name of 9-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]carbazole (CID 66801433) is 9-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]carbazole.
What is the SMILES notation for 9-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]carbazole?
The canonical SMILES for 9-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]carbazole is CC1(C)OB(c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc2)OC1(C)C.
What is the InChIKey of 9-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]carbazole?
The InChIKey is ZXWQPUBRFNTAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BN2O2/c1-28(2)29(3,4)34-30(33-28)21-15-18-25(31-19-21)20-13-16-22(17-14-20)32-26-11-7-5-9-23(26)24-10-6-8-12-27(24)32/h5-19H,1-4H3.
What are the key properties of 9-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]carbazole?
9-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]carbazole has a molecular weight of 446.36 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]carbazole is sourced from PubChem (CID 66801433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).