2-[5-[9,9-dimethyl-7-[6-(1-methylbenzimidazol-2-yl)-3-pyridinyl]xanthen-2-yl]-2-pyridinyl]-1-methylbenzimidazole

C41H32N6O — CID 118055783

IUPAC2-[5-[9,9-dimethyl-7-[6-(1-methylbenzimidazol-2-yl)-3-pyridinyl]xanthen-2-yl]-2-pyridinyl]-1-methylbenzimidazole
SMILESCn1c(-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(-c6nc7ccccc7n6C)nc5)ccc3O4)cn2)nc2ccccc21
InChIInChI=1S/C41H32N6O/c1-41(2)29-21-25(27-13-17-33(42-23-27)39-44-31-9-5-7-11-35(31)46(39)3)15-19-37(29)48-38-20-16-26(22-30(38)41)28-14-18-34(43-24-28)40-45-32-10-6-8-12-36(32)47(40)4/h5-24H,1-4H3
InChIKeyGDRYEQCALNTURB-UHFFFAOYSA-N
MW624.75 g/mol
LogP9.35
Rot. Bonds4

About 2-[5-[9,9-dimethyl-7-[6-(1-methylbenzimidazol-2-yl)-3-pyridinyl]xanthen-2-yl]-2-pyridinyl]-1-methylbenzimidazole

2-[5-[9,9-dimethyl-7-[6-(1-methylbenzimidazol-2-yl)-3-pyridinyl]xanthen-2-yl]-2-pyridinyl]-1-methylbenzimidazole (PubChem CID 118055783) has the molecular formula C41H32N6O and a molecular weight of 624.75 g/mol. Its IUPAC name is 2-[5-[9,9-dimethyl-7-[6-(1-methylbenzimidazol-2-yl)-3-pyridinyl]xanthen-2-yl]-2-pyridinyl]-1-methylbenzimidazole.

Molecular Properties

Compound Name2-[5-[9,9-dimethyl-7-[6-(1-methylbenzimidazol-2-yl)-3-pyridinyl]xanthen-2-yl]-2-pyridinyl]-1-methylbenzimidazole
PubChem CID118055783
Molecular FormulaC41H32N6O
Molecular Weight624.75 g/mol
Exact Mass624.26
IUPAC Name2-[5-[9,9-dimethyl-7-[6-(1-methylbenzimidazol-2-yl)-3-pyridinyl]xanthen-2-yl]-2-pyridinyl]-1-methylbenzimidazole
SMILESCn1c(-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(-c6nc7ccccc7n6C)nc5)ccc3O4)cn2)nc2ccccc21
InChIInChI=1S/C41H32N6O/c1-41(2)29-21-25(27-13-17-33(42-23-27)39-44-31-9-5-7-11-35(31)46(39)3)15-19-37(29)48-38-20-16-26(22-30(38)41)28-14-18-34(43-24-28)40-45-32-10-6-8-12-36(32)47(40)4/h5-24H,1-4H3
InChIKeyGDRYEQCALNTURB-UHFFFAOYSA-N
XLogP9.35
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.75
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[9,9-dimethyl-7-[6-(1-methylbenzimidazol-2-yl)-3-pyridinyl]xanthen-2-yl]-2-pyridinyl]-1-methylbenzimidazole?
The IUPAC name of 2-[5-[9,9-dimethyl-7-[6-(1-methylbenzimidazol-2-yl)-3-pyridinyl]xanthen-2-yl]-2-pyridinyl]-1-methylbenzimidazole (CID 118055783) is 2-[5-[9,9-dimethyl-7-[6-(1-methylbenzimidazol-2-yl)-3-pyridinyl]xanthen-2-yl]-2-pyridinyl]-1-methylbenzimidazole.
What is the SMILES notation for 2-[5-[9,9-dimethyl-7-[6-(1-methylbenzimidazol-2-yl)-3-pyridinyl]xanthen-2-yl]-2-pyridinyl]-1-methylbenzimidazole?
The canonical SMILES for 2-[5-[9,9-dimethyl-7-[6-(1-methylbenzimidazol-2-yl)-3-pyridinyl]xanthen-2-yl]-2-pyridinyl]-1-methylbenzimidazole is Cn1c(-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(-c6nc7ccccc7n6C)nc5)ccc3O4)cn2)nc2ccccc21.
What is the InChIKey of 2-[5-[9,9-dimethyl-7-[6-(1-methylbenzimidazol-2-yl)-3-pyridinyl]xanthen-2-yl]-2-pyridinyl]-1-methylbenzimidazole?
The InChIKey is GDRYEQCALNTURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32N6O/c1-41(2)29-21-25(27-13-17-33(42-23-27)39-44-31-9-5-7-11-35(31)46(39)3)15-19-37(29)48-38-20-16-26(22-30(38)41)28-14-18-34(43-24-28)40-45-32-10-6-8-12-36(32)47(40)4/h5-24H,1-4H3.
What are the key properties of 2-[5-[9,9-dimethyl-7-[6-(1-methylbenzimidazol-2-yl)-3-pyridinyl]xanthen-2-yl]-2-pyridinyl]-1-methylbenzimidazole?
2-[5-[9,9-dimethyl-7-[6-(1-methylbenzimidazol-2-yl)-3-pyridinyl]xanthen-2-yl]-2-pyridinyl]-1-methylbenzimidazole has a molecular weight of 624.75 g/mol, XLogP of 9.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[9,9-dimethyl-7-[6-(1-methylbenzimidazol-2-yl)-3-pyridinyl]xanthen-2-yl]-2-pyridinyl]-1-methylbenzimidazole is sourced from PubChem (CID 118055783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).