12,14-bis(1,1,2,2,2-pentafluoroethyl)-12,14-diphenylchromeno[3,2-b]xanthene-2,3,9,10-tetracarboxylic acid

C40H20F10O10 — CID 19778565

IUPAC12,14-bis(1,1,2,2,2-pentafluoroethyl)-12,14-diphenylchromeno[3,2-b]xanthene-2,3,9,10-tetracarboxylic acid
SMILESO=C(O)c1cc2c(cc1C(=O)O)C(c1ccccc1)(C(F)(F)C(F)(F)F)c1cc3c(cc1O2)Oc1cc(C(=O)O)c(C(=O)O)cc1C3(c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C40H20F10O10/c41-37(42,39(45,46)47)35(17-7-3-1-4-8-17)23-11-19(31(51)52)21(33(55)56)13-27(23)59-29-16-30-26(15-25(29)35)36(18-9-5-2-6-10-18,38(43,44)40(48,49)50)24-12-20(32(53)54)22(34(57)58)14-28(24)60-30/h1-16H,(H,51,52)(H,53,54)(H,55,56)(H,57,58)
InChIKeyCYECVKROMSHPDJ-UHFFFAOYSA-N
MW850.57 g/mol
LogP9.75
Rot. Bonds8

About 12,14-bis(1,1,2,2,2-pentafluoroethyl)-12,14-diphenylchromeno[3,2-b]xanthene-2,3,9,10-tetracarboxylic acid

12,14-bis(1,1,2,2,2-pentafluoroethyl)-12,14-diphenylchromeno[3,2-b]xanthene-2,3,9,10-tetracarboxylic acid (PubChem CID 19778565) has the molecular formula C40H20F10O10 and a molecular weight of 850.57 g/mol. Its IUPAC name is 12,14-bis(1,1,2,2,2-pentafluoroethyl)-12,14-diphenylchromeno[3,2-b]xanthene-2,3,9,10-tetracarboxylic acid.

Molecular Properties

Compound Name12,14-bis(1,1,2,2,2-pentafluoroethyl)-12,14-diphenylchromeno[3,2-b]xanthene-2,3,9,10-tetracarboxylic acid
PubChem CID19778565
Molecular FormulaC40H20F10O10
Molecular Weight850.57 g/mol
Exact Mass850.09
IUPAC Name12,14-bis(1,1,2,2,2-pentafluoroethyl)-12,14-diphenylchromeno[3,2-b]xanthene-2,3,9,10-tetracarboxylic acid
SMILESO=C(O)c1cc2c(cc1C(=O)O)C(c1ccccc1)(C(F)(F)C(F)(F)F)c1cc3c(cc1O2)Oc1cc(C(=O)O)c(C(=O)O)cc1C3(c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C40H20F10O10/c41-37(42,39(45,46)47)35(17-7-3-1-4-8-17)23-11-19(31(51)52)21(33(55)56)13-27(23)59-29-16-30-26(15-25(29)35)36(18-9-5-2-6-10-18,38(43,44)40(48,49)50)24-12-20(32(53)54)22(34(57)58)14-28(24)60-30/h1-16H,(H,51,52)(H,53,54)(H,55,56)(H,57,58)
InChIKeyCYECVKROMSHPDJ-UHFFFAOYSA-N
XLogP9.75
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.57
LogP ≤ 59.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12,14-bis(1,1,2,2,2-pentafluoroethyl)-12,14-diphenylchromeno[3,2-b]xanthene-2,3,9,10-tetracarboxylic acid?
The IUPAC name of 12,14-bis(1,1,2,2,2-pentafluoroethyl)-12,14-diphenylchromeno[3,2-b]xanthene-2,3,9,10-tetracarboxylic acid (CID 19778565) is 12,14-bis(1,1,2,2,2-pentafluoroethyl)-12,14-diphenylchromeno[3,2-b]xanthene-2,3,9,10-tetracarboxylic acid.
What is the SMILES notation for 12,14-bis(1,1,2,2,2-pentafluoroethyl)-12,14-diphenylchromeno[3,2-b]xanthene-2,3,9,10-tetracarboxylic acid?
The canonical SMILES for 12,14-bis(1,1,2,2,2-pentafluoroethyl)-12,14-diphenylchromeno[3,2-b]xanthene-2,3,9,10-tetracarboxylic acid is O=C(O)c1cc2c(cc1C(=O)O)C(c1ccccc1)(C(F)(F)C(F)(F)F)c1cc3c(cc1O2)Oc1cc(C(=O)O)c(C(=O)O)cc1C3(c1ccccc1)C(F)(F)C(F)(F)F.
What is the InChIKey of 12,14-bis(1,1,2,2,2-pentafluoroethyl)-12,14-diphenylchromeno[3,2-b]xanthene-2,3,9,10-tetracarboxylic acid?
The InChIKey is CYECVKROMSHPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20F10O10/c41-37(42,39(45,46)47)35(17-7-3-1-4-8-17)23-11-19(31(51)52)21(33(55)56)13-27(23)59-29-16-30-26(15-25(29)35)36(18-9-5-2-6-10-18,38(43,44)40(48,49)50)24-12-20(32(53)54)22(34(57)58)14-28(24)60-30/h1-16H,(H,51,52)(H,53,54)(H,55,56)(H,57,58).
What are the key properties of 12,14-bis(1,1,2,2,2-pentafluoroethyl)-12,14-diphenylchromeno[3,2-b]xanthene-2,3,9,10-tetracarboxylic acid?
12,14-bis(1,1,2,2,2-pentafluoroethyl)-12,14-diphenylchromeno[3,2-b]xanthene-2,3,9,10-tetracarboxylic acid has a molecular weight of 850.57 g/mol, XLogP of 9.75, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,14-bis(1,1,2,2,2-pentafluoroethyl)-12,14-diphenylchromeno[3,2-b]xanthene-2,3,9,10-tetracarboxylic acid is sourced from PubChem (CID 19778565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).