(2S)-1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2,3-dimethyl-2H-imidazole

C34H36B2N2 — CID 153276187

IUPAC(2S)-1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2,3-dimethyl-2H-imidazole
SMILESCc1cccc(C)c1B1c2ccccc2B(c2c(C)cccc2C)c2c1ccc(N1C=CN(C)[C@@H]1C)c2C
InChIInChI=1S/C34H36B2N2/c1-22-12-10-13-23(2)32(22)35-28-16-8-9-17-29(28)36(33-24(3)14-11-15-25(33)4)34-26(5)31(19-18-30(34)35)38-21-20-37(7)27(38)6/h8-21,27H,1-7H3/t27-/m0/s1
InChIKeyUXVBWNVLFZKLRG-MHZLTWQESA-N
MW494.30 g/mol
LogP3.14
Rot. Bonds3

About (2S)-1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2,3-dimethyl-2H-imidazole

(2S)-1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2,3-dimethyl-2H-imidazole (PubChem CID 153276187) has the molecular formula C34H36B2N2 and a molecular weight of 494.30 g/mol. Its IUPAC name is (2S)-1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2,3-dimethyl-2H-imidazole.

Molecular Properties

Compound Name(2S)-1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2,3-dimethyl-2H-imidazole
PubChem CID153276187
Molecular FormulaC34H36B2N2
Molecular Weight494.30 g/mol
Exact Mass494.31
IUPAC Name(2S)-1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2,3-dimethyl-2H-imidazole
SMILESCc1cccc(C)c1B1c2ccccc2B(c2c(C)cccc2C)c2c1ccc(N1C=CN(C)[C@@H]1C)c2C
InChIInChI=1S/C34H36B2N2/c1-22-12-10-13-23(2)32(22)35-28-16-8-9-17-29(28)36(33-24(3)14-11-15-25(33)4)34-26(5)31(19-18-30(34)35)38-21-20-37(7)27(38)6/h8-21,27H,1-7H3/t27-/m0/s1
InChIKeyUXVBWNVLFZKLRG-MHZLTWQESA-N
XLogP3.14
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.30
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2S)-1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2,3-dimethyl-2H-imidazole?
The IUPAC name of (2S)-1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2,3-dimethyl-2H-imidazole (CID 153276187) is (2S)-1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2,3-dimethyl-2H-imidazole.
What is the SMILES notation for (2S)-1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2,3-dimethyl-2H-imidazole?
The canonical SMILES for (2S)-1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2,3-dimethyl-2H-imidazole is Cc1cccc(C)c1B1c2ccccc2B(c2c(C)cccc2C)c2c1ccc(N1C=CN(C)[C@@H]1C)c2C.
What is the InChIKey of (2S)-1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2,3-dimethyl-2H-imidazole?
The InChIKey is UXVBWNVLFZKLRG-MHZLTWQESA-N. The full InChI is InChI=1S/C34H36B2N2/c1-22-12-10-13-23(2)32(22)35-28-16-8-9-17-29(28)36(33-24(3)14-11-15-25(33)4)34-26(5)31(19-18-30(34)35)38-21-20-37(7)27(38)6/h8-21,27H,1-7H3/t27-/m0/s1.
What are the key properties of (2S)-1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2,3-dimethyl-2H-imidazole?
(2S)-1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2,3-dimethyl-2H-imidazole has a molecular weight of 494.30 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2,3-dimethyl-2H-imidazole is sourced from PubChem (CID 153276187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).