2-[5-[9,9-dimethyl-7-[6-(3-methylbenzo[e]benzimidazol-2-yl)-3-pyridinyl]xanthen-2-yl]-2-pyridinyl]-3-methylbenzo[e]benzimidazole

C49H36N6O — CID 118055789

IUPAC2-[5-[9,9-dimethyl-7-[6-(3-methylbenzo[e]benzimidazol-2-yl)-3-pyridinyl]xanthen-2-yl]-2-pyridinyl]-3-methylbenzo[e]benzimidazole
SMILESCn1c(-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(-c6nc7c8ccccc8ccc7n6C)nc5)ccc3O4)cn2)nc2c3ccccc3ccc21
InChIInChI=1S/C49H36N6O/c1-49(2)37-25-31(33-13-19-39(50-27-33)47-52-45-35-11-7-5-9-29(35)15-21-41(45)54(47)3)17-23-43(37)56-44-24-18-32(26-38(44)49)34-14-20-40(51-28-34)48-53-46-36-12-8-6-10-30(36)16-22-42(46)55(48)4/h5-28H,1-4H3
InChIKeyIVEINKDTYFLJNH-UHFFFAOYSA-N
MW724.87 g/mol
LogP11.66
Rot. Bonds4

About 2-[5-[9,9-dimethyl-7-[6-(3-methylbenzo[e]benzimidazol-2-yl)-3-pyridinyl]xanthen-2-yl]-2-pyridinyl]-3-methylbenzo[e]benzimidazole

2-[5-[9,9-dimethyl-7-[6-(3-methylbenzo[e]benzimidazol-2-yl)-3-pyridinyl]xanthen-2-yl]-2-pyridinyl]-3-methylbenzo[e]benzimidazole (PubChem CID 118055789) has the molecular formula C49H36N6O and a molecular weight of 724.87 g/mol. Its IUPAC name is 2-[5-[9,9-dimethyl-7-[6-(3-methylbenzo[e]benzimidazol-2-yl)-3-pyridinyl]xanthen-2-yl]-2-pyridinyl]-3-methylbenzo[e]benzimidazole.

Molecular Properties

Compound Name2-[5-[9,9-dimethyl-7-[6-(3-methylbenzo[e]benzimidazol-2-yl)-3-pyridinyl]xanthen-2-yl]-2-pyridinyl]-3-methylbenzo[e]benzimidazole
PubChem CID118055789
Molecular FormulaC49H36N6O
Molecular Weight724.87 g/mol
Exact Mass724.30
IUPAC Name2-[5-[9,9-dimethyl-7-[6-(3-methylbenzo[e]benzimidazol-2-yl)-3-pyridinyl]xanthen-2-yl]-2-pyridinyl]-3-methylbenzo[e]benzimidazole
SMILESCn1c(-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(-c6nc7c8ccccc8ccc7n6C)nc5)ccc3O4)cn2)nc2c3ccccc3ccc21
InChIInChI=1S/C49H36N6O/c1-49(2)37-25-31(33-13-19-39(50-27-33)47-52-45-35-11-7-5-9-29(35)15-21-41(45)54(47)3)17-23-43(37)56-44-24-18-32(26-38(44)49)34-14-20-40(51-28-34)48-53-46-36-12-8-6-10-30(36)16-22-42(46)55(48)4/h5-28H,1-4H3
InChIKeyIVEINKDTYFLJNH-UHFFFAOYSA-N
XLogP11.66
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.87
LogP ≤ 511.66
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-(3-methylbenzo[e]benzimidazol-2-yl)-3-pyridinyl]xanthen-2-yl]-2-pyridinyl]-3-methylbenzo[e]benzimidazole?
The IUPAC name of 2-[5-[9,9-dimethyl-7-[6-(3-methylbenzo[e]benzimidazol-2-yl)-3-pyridinyl]xanthen-2-yl]-2-pyridinyl]-3-methylbenzo[e]benzimidazole (CID 118055789) is 2-[5-[9,9-dimethyl-7-[6-(3-methylbenzo[e]benzimidazol-2-yl)-3-pyridinyl]xanthen-2-yl]-2-pyridinyl]-3-methylbenzo[e]benzimidazole.
What is the SMILES notation for 2-[5-[9,9-dimethyl-7-[6-(3-methylbenzo[e]benzimidazol-2-yl)-3-pyridinyl]xanthen-2-yl]-2-pyridinyl]-3-methylbenzo[e]benzimidazole?
The canonical SMILES for 2-[5-[9,9-dimethyl-7-[6-(3-methylbenzo[e]benzimidazol-2-yl)-3-pyridinyl]xanthen-2-yl]-2-pyridinyl]-3-methylbenzo[e]benzimidazole is Cn1c(-c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc(-c6nc7c8ccccc8ccc7n6C)nc5)ccc3O4)cn2)nc2c3ccccc3ccc21.
What is the InChIKey of 2-[5-[9,9-dimethyl-7-[6-(3-methylbenzo[e]benzimidazol-2-yl)-3-pyridinyl]xanthen-2-yl]-2-pyridinyl]-3-methylbenzo[e]benzimidazole?
The InChIKey is IVEINKDTYFLJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36N6O/c1-49(2)37-25-31(33-13-19-39(50-27-33)47-52-45-35-11-7-5-9-29(35)15-21-41(45)54(47)3)17-23-43(37)56-44-24-18-32(26-38(44)49)34-14-20-40(51-28-34)48-53-46-36-12-8-6-10-30(36)16-22-42(46)55(48)4/h5-28H,1-4H3.
What are the key properties of 2-[5-[9,9-dimethyl-7-[6-(3-methylbenzo[e]benzimidazol-2-yl)-3-pyridinyl]xanthen-2-yl]-2-pyridinyl]-3-methylbenzo[e]benzimidazole?
2-[5-[9,9-dimethyl-7-[6-(3-methylbenzo[e]benzimidazol-2-yl)-3-pyridinyl]xanthen-2-yl]-2-pyridinyl]-3-methylbenzo[e]benzimidazole has a molecular weight of 724.87 g/mol, XLogP of 11.66, 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-(3-methylbenzo[e]benzimidazol-2-yl)-3-pyridinyl]xanthen-2-yl]-2-pyridinyl]-3-methylbenzo[e]benzimidazole is sourced from PubChem (CID 118055789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).