2-[3,4-bis(phenylmethoxy)phenyl]-3,5-dihydroxy-7-phenylmethoxychromen-4-one;6-methylsulfonyl-2-phenyl-1H-benzimidazole

C50H40N2O9S — CID 90720100

IUPAC2-[3,4-bis(phenylmethoxy)phenyl]-3,5-dihydroxy-7-phenylmethoxychromen-4-one;6-methylsulfonyl-2-phenyl-1H-benzimidazole
SMILESCS(=O)(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1.O=c1c(O)c(-c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)oc2cc(OCc3ccccc3)cc(O)c12
InChIInChI=1S/C36H28O7.C14H12N2O2S/c37-29-19-28(40-21-24-10-4-1-5-11-24)20-32-33(29)34(38)35(39)36(43-32)27-16-17-30(41-22-25-12-6-2-7-13-25)31(18-27)42-23-26-14-8-3-9-15-26;1-19(17,18)11-7-8-12-13(9-11)16-14(15-12)10-5-3-2-4-6-10/h1-20,37,39H,21-23H2;2-9H,1H3,(H,15,16)
InChIKeyMUFSAHVZBAFQJH-UHFFFAOYSA-N
MW844.94 g/mol
LogP10.24
Rot. Bonds12

About 2-[3,4-bis(phenylmethoxy)phenyl]-3,5-dihydroxy-7-phenylmethoxychromen-4-one;6-methylsulfonyl-2-phenyl-1H-benzimidazole

2-[3,4-bis(phenylmethoxy)phenyl]-3,5-dihydroxy-7-phenylmethoxychromen-4-one;6-methylsulfonyl-2-phenyl-1H-benzimidazole (PubChem CID 90720100) has the molecular formula C50H40N2O9S and a molecular weight of 844.94 g/mol. Its IUPAC name is 2-[3,4-bis(phenylmethoxy)phenyl]-3,5-dihydroxy-7-phenylmethoxychromen-4-one;6-methylsulfonyl-2-phenyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[3,4-bis(phenylmethoxy)phenyl]-3,5-dihydroxy-7-phenylmethoxychromen-4-one;6-methylsulfonyl-2-phenyl-1H-benzimidazole
PubChem CID90720100
Molecular FormulaC50H40N2O9S
Molecular Weight844.94 g/mol
Exact Mass844.25
IUPAC Name2-[3,4-bis(phenylmethoxy)phenyl]-3,5-dihydroxy-7-phenylmethoxychromen-4-one;6-methylsulfonyl-2-phenyl-1H-benzimidazole
SMILESCS(=O)(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1.O=c1c(O)c(-c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)oc2cc(OCc3ccccc3)cc(O)c12
InChIInChI=1S/C36H28O7.C14H12N2O2S/c37-29-19-28(40-21-24-10-4-1-5-11-24)20-32-33(29)34(38)35(39)36(43-32)27-16-17-30(41-22-25-12-6-2-7-13-25)31(18-27)42-23-26-14-8-3-9-15-26;1-19(17,18)11-7-8-12-13(9-11)16-14(15-12)10-5-3-2-4-6-10/h1-20,37,39H,21-23H2;2-9H,1H3,(H,15,16)
InChIKeyMUFSAHVZBAFQJH-UHFFFAOYSA-N
XLogP10.24
TPSA161.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.94
LogP ≤ 510.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(phenylmethoxy)phenyl]-3,5-dihydroxy-7-phenylmethoxychromen-4-one;6-methylsulfonyl-2-phenyl-1H-benzimidazole?
The IUPAC name of 2-[3,4-bis(phenylmethoxy)phenyl]-3,5-dihydroxy-7-phenylmethoxychromen-4-one;6-methylsulfonyl-2-phenyl-1H-benzimidazole (CID 90720100) is 2-[3,4-bis(phenylmethoxy)phenyl]-3,5-dihydroxy-7-phenylmethoxychromen-4-one;6-methylsulfonyl-2-phenyl-1H-benzimidazole.
What is the SMILES notation for 2-[3,4-bis(phenylmethoxy)phenyl]-3,5-dihydroxy-7-phenylmethoxychromen-4-one;6-methylsulfonyl-2-phenyl-1H-benzimidazole?
The canonical SMILES for 2-[3,4-bis(phenylmethoxy)phenyl]-3,5-dihydroxy-7-phenylmethoxychromen-4-one;6-methylsulfonyl-2-phenyl-1H-benzimidazole is CS(=O)(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1.O=c1c(O)c(-c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)oc2cc(OCc3ccccc3)cc(O)c12.
What is the InChIKey of 2-[3,4-bis(phenylmethoxy)phenyl]-3,5-dihydroxy-7-phenylmethoxychromen-4-one;6-methylsulfonyl-2-phenyl-1H-benzimidazole?
The InChIKey is MUFSAHVZBAFQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28O7.C14H12N2O2S/c37-29-19-28(40-21-24-10-4-1-5-11-24)20-32-33(29)34(38)35(39)36(43-32)27-16-17-30(41-22-25-12-6-2-7-13-25)31(18-27)42-23-26-14-8-3-9-15-26;1-19(17,18)11-7-8-12-13(9-11)16-14(15-12)10-5-3-2-4-6-10/h1-20,37,39H,21-23H2;2-9H,1H3,(H,15,16).
What are the key properties of 2-[3,4-bis(phenylmethoxy)phenyl]-3,5-dihydroxy-7-phenylmethoxychromen-4-one;6-methylsulfonyl-2-phenyl-1H-benzimidazole?
2-[3,4-bis(phenylmethoxy)phenyl]-3,5-dihydroxy-7-phenylmethoxychromen-4-one;6-methylsulfonyl-2-phenyl-1H-benzimidazole has a molecular weight of 844.94 g/mol, XLogP of 10.24, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(phenylmethoxy)phenyl]-3,5-dihydroxy-7-phenylmethoxychromen-4-one;6-methylsulfonyl-2-phenyl-1H-benzimidazole is sourced from PubChem (CID 90720100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).