2-(2-methyl-4-pyridin-2-ylphenyl)-3-[3-[2-(2-methyl-4-pyridin-2-ylphenyl)-9-phenylcarbazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole

C72H57BN4O2 — CID 147691123

IUPAC2-(2-methyl-4-pyridin-2-ylphenyl)-3-[3-[2-(2-methyl-4-pyridin-2-ylphenyl)-9-phenylcarbazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole
SMILESCc1cc(-c2ccccn2)ccc1-c1cc2c(cc1-c1cc(B3OC(C)(C)C(C)(C)O3)cc(-c3cc4c5ccccc5n(-c5ccccc5)c4cc3-c3ccc(-c4ccccn4)cc3C)c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C72H57BN4O2/c1-46-37-48(65-27-17-19-35-74-65)31-33-55(46)61-44-69-63(57-25-13-15-29-67(57)76(69)53-21-9-7-10-22-53)42-59(61)50-39-51(41-52(40-50)73-78-71(3,4)72(5,6)79-73)60-43-64-58-26-14-16-30-68(58)77(54-23-11-8-12-24-54)70(64)45-62(60)56-34-32-49(38-47(56)2)66-28-18-20-36-75-66/h7-45H,1-6H3
InChIKeyGQZQVAUKYGTDCL-UHFFFAOYSA-N
MW1021.09 g/mol
LogP17.59
Rot. Bonds9

About 2-(2-methyl-4-pyridin-2-ylphenyl)-3-[3-[2-(2-methyl-4-pyridin-2-ylphenyl)-9-phenylcarbazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole

2-(2-methyl-4-pyridin-2-ylphenyl)-3-[3-[2-(2-methyl-4-pyridin-2-ylphenyl)-9-phenylcarbazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole (PubChem CID 147691123) has the molecular formula C72H57BN4O2 and a molecular weight of 1021.09 g/mol. Its IUPAC name is 2-(2-methyl-4-pyridin-2-ylphenyl)-3-[3-[2-(2-methyl-4-pyridin-2-ylphenyl)-9-phenylcarbazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole.

Molecular Properties

Compound Name2-(2-methyl-4-pyridin-2-ylphenyl)-3-[3-[2-(2-methyl-4-pyridin-2-ylphenyl)-9-phenylcarbazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole
PubChem CID147691123
Molecular FormulaC72H57BN4O2
Molecular Weight1021.09 g/mol
Exact Mass1020.46
IUPAC Name2-(2-methyl-4-pyridin-2-ylphenyl)-3-[3-[2-(2-methyl-4-pyridin-2-ylphenyl)-9-phenylcarbazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole
SMILESCc1cc(-c2ccccn2)ccc1-c1cc2c(cc1-c1cc(B3OC(C)(C)C(C)(C)O3)cc(-c3cc4c5ccccc5n(-c5ccccc5)c4cc3-c3ccc(-c4ccccn4)cc3C)c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C72H57BN4O2/c1-46-37-48(65-27-17-19-35-74-65)31-33-55(46)61-44-69-63(57-25-13-15-29-67(57)76(69)53-21-9-7-10-22-53)42-59(61)50-39-51(41-52(40-50)73-78-71(3,4)72(5,6)79-73)60-43-64-58-26-14-16-30-68(58)77(54-23-11-8-12-24-54)70(64)45-62(60)56-34-32-49(38-47(56)2)66-28-18-20-36-75-66/h7-45H,1-6H3
InChIKeyGQZQVAUKYGTDCL-UHFFFAOYSA-N
XLogP17.59
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.09
LogP ≤ 517.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2-methyl-4-pyridin-2-ylphenyl)-3-[3-[2-(2-methyl-4-pyridin-2-ylphenyl)-9-phenylcarbazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-pyridin-2-ylphenyl)-3-[3-[2-(2-methyl-4-pyridin-2-ylphenyl)-9-phenylcarbazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole?
The IUPAC name of 2-(2-methyl-4-pyridin-2-ylphenyl)-3-[3-[2-(2-methyl-4-pyridin-2-ylphenyl)-9-phenylcarbazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole (CID 147691123) is 2-(2-methyl-4-pyridin-2-ylphenyl)-3-[3-[2-(2-methyl-4-pyridin-2-ylphenyl)-9-phenylcarbazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole.
What is the SMILES notation for 2-(2-methyl-4-pyridin-2-ylphenyl)-3-[3-[2-(2-methyl-4-pyridin-2-ylphenyl)-9-phenylcarbazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole?
The canonical SMILES for 2-(2-methyl-4-pyridin-2-ylphenyl)-3-[3-[2-(2-methyl-4-pyridin-2-ylphenyl)-9-phenylcarbazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole is Cc1cc(-c2ccccn2)ccc1-c1cc2c(cc1-c1cc(B3OC(C)(C)C(C)(C)O3)cc(-c3cc4c5ccccc5n(-c5ccccc5)c4cc3-c3ccc(-c4ccccn4)cc3C)c1)c1ccccc1n2-c1ccccc1.
What is the InChIKey of 2-(2-methyl-4-pyridin-2-ylphenyl)-3-[3-[2-(2-methyl-4-pyridin-2-ylphenyl)-9-phenylcarbazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole?
The InChIKey is GQZQVAUKYGTDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H57BN4O2/c1-46-37-48(65-27-17-19-35-74-65)31-33-55(46)61-44-69-63(57-25-13-15-29-67(57)76(69)53-21-9-7-10-22-53)42-59(61)50-39-51(41-52(40-50)73-78-71(3,4)72(5,6)79-73)60-43-64-58-26-14-16-30-68(58)77(54-23-11-8-12-24-54)70(64)45-62(60)56-34-32-49(38-47(56)2)66-28-18-20-36-75-66/h7-45H,1-6H3.
What are the key properties of 2-(2-methyl-4-pyridin-2-ylphenyl)-3-[3-[2-(2-methyl-4-pyridin-2-ylphenyl)-9-phenylcarbazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole?
2-(2-methyl-4-pyridin-2-ylphenyl)-3-[3-[2-(2-methyl-4-pyridin-2-ylphenyl)-9-phenylcarbazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole has a molecular weight of 1021.09 g/mol, XLogP of 17.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-pyridin-2-ylphenyl)-3-[3-[2-(2-methyl-4-pyridin-2-ylphenyl)-9-phenylcarbazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole is sourced from PubChem (CID 147691123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).