9-[3-[2-chloro-5-(6-methyl-2-pyridinyl)-4-pyridinyl]-2-methylpropyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

C33H35BClN3O2 — CID 148666124

IUPAC9-[3-[2-chloro-5-(6-methyl-2-pyridinyl)-4-pyridinyl]-2-methylpropyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCc1cccc(-c2cnc(Cl)cc2CC(C)Cn2c3ccccc3c3ccc(B4OC(C)(C)C(C)(C)O4)cc32)n1
InChIInChI=1S/C33H35BClN3O2/c1-21(16-23-17-31(35)36-19-27(23)28-12-9-10-22(2)37-28)20-38-29-13-8-7-11-25(29)26-15-14-24(18-30(26)38)34-39-32(3,4)33(5,6)40-34/h7-15,17-19,21H,16,20H2,1-6H3
InChIKeyNOTKSUJJIYPDDN-UHFFFAOYSA-N
MW551.93 g/mol
LogP7.39
Rot. Bonds6

About 9-[3-[2-chloro-5-(6-methyl-2-pyridinyl)-4-pyridinyl]-2-methylpropyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

9-[3-[2-chloro-5-(6-methyl-2-pyridinyl)-4-pyridinyl]-2-methylpropyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (PubChem CID 148666124) has the molecular formula C33H35BClN3O2 and a molecular weight of 551.93 g/mol. Its IUPAC name is 9-[3-[2-chloro-5-(6-methyl-2-pyridinyl)-4-pyridinyl]-2-methylpropyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

Molecular Properties

Compound Name9-[3-[2-chloro-5-(6-methyl-2-pyridinyl)-4-pyridinyl]-2-methylpropyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
PubChem CID148666124
Molecular FormulaC33H35BClN3O2
Molecular Weight551.93 g/mol
Exact Mass551.25
IUPAC Name9-[3-[2-chloro-5-(6-methyl-2-pyridinyl)-4-pyridinyl]-2-methylpropyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCc1cccc(-c2cnc(Cl)cc2CC(C)Cn2c3ccccc3c3ccc(B4OC(C)(C)C(C)(C)O4)cc32)n1
InChIInChI=1S/C33H35BClN3O2/c1-21(16-23-17-31(35)36-19-27(23)28-12-9-10-22(2)37-28)20-38-29-13-8-7-11-25(29)26-15-14-24(18-30(26)38)34-39-32(3,4)33(5,6)40-34/h7-15,17-19,21H,16,20H2,1-6H3
InChIKeyNOTKSUJJIYPDDN-UHFFFAOYSA-N
XLogP7.39
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.93
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[2-chloro-5-(6-methyl-2-pyridinyl)-4-pyridinyl]-2-methylpropyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The IUPAC name of 9-[3-[2-chloro-5-(6-methyl-2-pyridinyl)-4-pyridinyl]-2-methylpropyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (CID 148666124) is 9-[3-[2-chloro-5-(6-methyl-2-pyridinyl)-4-pyridinyl]-2-methylpropyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.
What is the SMILES notation for 9-[3-[2-chloro-5-(6-methyl-2-pyridinyl)-4-pyridinyl]-2-methylpropyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The canonical SMILES for 9-[3-[2-chloro-5-(6-methyl-2-pyridinyl)-4-pyridinyl]-2-methylpropyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is Cc1cccc(-c2cnc(Cl)cc2CC(C)Cn2c3ccccc3c3ccc(B4OC(C)(C)C(C)(C)O4)cc32)n1.
What is the InChIKey of 9-[3-[2-chloro-5-(6-methyl-2-pyridinyl)-4-pyridinyl]-2-methylpropyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The InChIKey is NOTKSUJJIYPDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35BClN3O2/c1-21(16-23-17-31(35)36-19-27(23)28-12-9-10-22(2)37-28)20-38-29-13-8-7-11-25(29)26-15-14-24(18-30(26)38)34-39-32(3,4)33(5,6)40-34/h7-15,17-19,21H,16,20H2,1-6H3.
What are the key properties of 9-[3-[2-chloro-5-(6-methyl-2-pyridinyl)-4-pyridinyl]-2-methylpropyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
9-[3-[2-chloro-5-(6-methyl-2-pyridinyl)-4-pyridinyl]-2-methylpropyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole has a molecular weight of 551.93 g/mol, XLogP of 7.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[2-chloro-5-(6-methyl-2-pyridinyl)-4-pyridinyl]-2-methylpropyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is sourced from PubChem (CID 148666124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).