[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]boronic acid

C37H36BN3O2 — CID 170671335

IUPAC[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]boronic acid
SMILESCC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3cc(-n4c5ccccc5c5ccccc54)cc(B(O)O)n3)c2c1
InChIInChI=1S/C37H36BN3O2/c1-36(2,3)23-15-17-28-29-18-16-24(37(4,5)6)20-33(29)41(32(28)19-23)35-22-25(21-34(39-35)38(42)43)40-30-13-9-7-11-26(30)27-12-8-10-14-31(27)40/h7-22,42-43H,1-6H3
InChIKeyHFXSMFCTKUUHPQ-UHFFFAOYSA-N
MW565.53 g/mol
LogP7.55
Rot. Bonds3

About [4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]boronic acid

[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]boronic acid (PubChem CID 170671335) has the molecular formula C37H36BN3O2 and a molecular weight of 565.53 g/mol. Its IUPAC name is [4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]boronic acid.

Molecular Properties

Compound Name[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]boronic acid
PubChem CID170671335
Molecular FormulaC37H36BN3O2
Molecular Weight565.53 g/mol
Exact Mass565.29
IUPAC Name[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]boronic acid
SMILESCC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3cc(-n4c5ccccc5c5ccccc54)cc(B(O)O)n3)c2c1
InChIInChI=1S/C37H36BN3O2/c1-36(2,3)23-15-17-28-29-18-16-24(37(4,5)6)20-33(29)41(32(28)19-23)35-22-25(21-34(39-35)38(42)43)40-30-13-9-7-11-26(30)27-12-8-10-14-31(27)40/h7-22,42-43H,1-6H3
InChIKeyHFXSMFCTKUUHPQ-UHFFFAOYSA-N
XLogP7.55
TPSA63.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.53
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-(4-tert-butyl-6-carbazol-9-yl-2-pyridinyl)carbazole
CID 155452447
9-[4-[3,5-bis(trifluoromethyl)phenyl]-6-(2-tert-butylcarbazol-9-yl)-2-pyridinyl]-2-tert-butylcarbazole
CID 146393925
2-tert-butyl-9-(4-phenylphenyl)carbazole
CID 122692449
9-(4-bromophenyl)-2-tert-butylcarbazole
CID 142745661
2-tert-butyl-9-[3-[3-(2-tert-butylcarbazol-9-yl)-5-carbazol-9-ylphenyl]phenyl]carbazole
CID 59501634
2,7-bis(3,6-ditert-butylcarbazol-9-yl)-9-(9-phenylcarbazol-3-yl)carbazole
CID 121355698
3,6-ditert-butyl-9-(3-carbazol-9-ylphenyl)carbazole
CID 59399108
9-[6-[bis(3-tert-butylphenyl)-(6-carbazol-9-yl-2-pyridinyl)methyl]-2-pyridinyl]carbazole
CID 140715626
3,6-ditert-butyl-9-[9-[5-[3-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]-2-pyridinyl]carbazol-3-yl]carbazole
CID 163857203
9-(4-tert-butyl-2-pyridinyl)carbazole
CID 141429222
2-tert-butyl-7-(2-methylsulfanylpropan-2-yl)-9-phenylcarbazole
CID 170187898
2-tert-butyl-9-phenylcarbazole;3-tert-butyl-9-phenylcarbazole;3-tert-butyl-9-(9-phenylcarbazol-3-yl)carbazole;9-(4-tert-butylphenyl)-3-carbazol-9-ylcarbazole;3-tert-butyl-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 159742903

Frequently Asked Questions

What is the IUPAC name of [4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]boronic acid?
The IUPAC name of [4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]boronic acid (CID 170671335) is [4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]boronic acid.
What is the SMILES notation for [4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]boronic acid?
The canonical SMILES for [4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]boronic acid is CC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3cc(-n4c5ccccc5c5ccccc54)cc(B(O)O)n3)c2c1.
What is the InChIKey of [4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]boronic acid?
The InChIKey is HFXSMFCTKUUHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36BN3O2/c1-36(2,3)23-15-17-28-29-18-16-24(37(4,5)6)20-33(29)41(32(28)19-23)35-22-25(21-34(39-35)38(42)43)40-30-13-9-7-11-26(30)27-12-8-10-14-31(27)40/h7-22,42-43H,1-6H3.
What are the key properties of [4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]boronic acid?
[4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]boronic acid has a molecular weight of 565.53 g/mol, XLogP of 7.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-carbazol-9-yl-6-(2,7-ditert-butylcarbazol-9-yl)-2-pyridinyl]boronic acid is sourced from PubChem (CID 170671335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).