2-[4-[9-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole

C49H39BN2O2 — CID 87186669

IUPAC2-[4-[9-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole
SMILESCC1(C)OB(c2c3ccccc3c(-c3ccc4ccccc4c3)c3cc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)ccc23)OC1(C)C
InChIInChI=1S/C49H39BN2O2/c1-48(2)49(3,4)54-50(53-48)46-40-19-11-10-18-39(40)45(37-27-24-32-14-8-9-15-35(32)30-37)42-31-36(28-29-41(42)46)33-22-25-34(26-23-33)47-51-43-20-12-13-21-44(43)52(47)38-16-6-5-7-17-38/h5-31H,1-4H3
InChIKeyPCSCFKWJUXGYED-UHFFFAOYSA-N
MW698.68 g/mol
LogP11.79
Rot. Bonds5

About 2-[4-[9-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole

2-[4-[9-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole (PubChem CID 87186669) has the molecular formula C49H39BN2O2 and a molecular weight of 698.68 g/mol. Its IUPAC name is 2-[4-[9-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-[4-[9-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole
PubChem CID87186669
Molecular FormulaC49H39BN2O2
Molecular Weight698.68 g/mol
Exact Mass698.31
IUPAC Name2-[4-[9-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole
SMILESCC1(C)OB(c2c3ccccc3c(-c3ccc4ccccc4c3)c3cc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)ccc23)OC1(C)C
InChIInChI=1S/C49H39BN2O2/c1-48(2)49(3,4)54-50(53-48)46-40-19-11-10-18-39(40)45(37-27-24-32-14-8-9-15-35(32)30-37)42-31-36(28-29-41(42)46)33-22-25-34(26-23-33)47-51-43-20-12-13-21-44(43)52(47)38-16-6-5-7-17-38/h5-31H,1-4H3
InChIKeyPCSCFKWJUXGYED-UHFFFAOYSA-N
XLogP11.79
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.68
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole?
The IUPAC name of 2-[4-[9-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole (CID 87186669) is 2-[4-[9-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole.
What is the SMILES notation for 2-[4-[9-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole?
The canonical SMILES for 2-[4-[9-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole is CC1(C)OB(c2c3ccccc3c(-c3ccc4ccccc4c3)c3cc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)ccc23)OC1(C)C.
What is the InChIKey of 2-[4-[9-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole?
The InChIKey is PCSCFKWJUXGYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39BN2O2/c1-48(2)49(3,4)54-50(53-48)46-40-19-11-10-18-39(40)45(37-27-24-32-14-8-9-15-35(32)30-37)42-31-36(28-29-41(42)46)33-22-25-34(26-23-33)47-51-43-20-12-13-21-44(43)52(47)38-16-6-5-7-17-38/h5-31H,1-4H3.
What are the key properties of 2-[4-[9-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole?
2-[4-[9-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole has a molecular weight of 698.68 g/mol, XLogP of 11.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-naphthalen-2-yl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-2-yl]phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 87186669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).