2,10-diisocyanato-12,14-diphenyl-12,14-bis(trifluoromethyl)chromeno[3,2-b]xanthene

C36H18F6N2O4 — CID 54418447

IUPAC2,10-diisocyanato-12,14-diphenyl-12,14-bis(trifluoromethyl)chromeno[3,2-b]xanthene
SMILESO=C=Nc1ccc2c(c1)C(c1ccccc1)(C(F)(F)F)c1cc3c(cc1O2)Oc1ccc(N=C=O)cc1C3(c1ccccc1)C(F)(F)F
InChIInChI=1S/C36H18F6N2O4/c37-35(38,39)33(21-7-3-1-4-8-21)25-15-23(43-19-45)11-13-29(25)47-31-18-32-28(17-27(31)33)34(36(40,41)42,22-9-5-2-6-10-22)26-16-24(44-20-46)12-14-30(26)48-32/h1-18H
InChIKeyVZCIDMDRTWZWML-UHFFFAOYSA-N
MW656.54 g/mol
LogP9.63
Rot. Bonds4

About 2,10-diisocyanato-12,14-diphenyl-12,14-bis(trifluoromethyl)chromeno[3,2-b]xanthene

2,10-diisocyanato-12,14-diphenyl-12,14-bis(trifluoromethyl)chromeno[3,2-b]xanthene (PubChem CID 54418447) has the molecular formula C36H18F6N2O4 and a molecular weight of 656.54 g/mol. Its IUPAC name is 2,10-diisocyanato-12,14-diphenyl-12,14-bis(trifluoromethyl)chromeno[3,2-b]xanthene.

Molecular Properties

Compound Name2,10-diisocyanato-12,14-diphenyl-12,14-bis(trifluoromethyl)chromeno[3,2-b]xanthene
PubChem CID54418447
Molecular FormulaC36H18F6N2O4
Molecular Weight656.54 g/mol
Exact Mass656.12
IUPAC Name2,10-diisocyanato-12,14-diphenyl-12,14-bis(trifluoromethyl)chromeno[3,2-b]xanthene
SMILESO=C=Nc1ccc2c(c1)C(c1ccccc1)(C(F)(F)F)c1cc3c(cc1O2)Oc1ccc(N=C=O)cc1C3(c1ccccc1)C(F)(F)F
InChIInChI=1S/C36H18F6N2O4/c37-35(38,39)33(21-7-3-1-4-8-21)25-15-23(43-19-45)11-13-29(25)47-31-18-32-28(17-27(31)33)34(36(40,41)42,22-9-5-2-6-10-22)26-16-24(44-20-46)12-14-30(26)48-32/h1-18H
InChIKeyVZCIDMDRTWZWML-UHFFFAOYSA-N
XLogP9.63
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.54
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,10-diisocyanato-12,14-diphenyl-12,14-bis(trifluoromethyl)chromeno[3,2-b]xanthene?
The IUPAC name of 2,10-diisocyanato-12,14-diphenyl-12,14-bis(trifluoromethyl)chromeno[3,2-b]xanthene (CID 54418447) is 2,10-diisocyanato-12,14-diphenyl-12,14-bis(trifluoromethyl)chromeno[3,2-b]xanthene.
What is the SMILES notation for 2,10-diisocyanato-12,14-diphenyl-12,14-bis(trifluoromethyl)chromeno[3,2-b]xanthene?
The canonical SMILES for 2,10-diisocyanato-12,14-diphenyl-12,14-bis(trifluoromethyl)chromeno[3,2-b]xanthene is O=C=Nc1ccc2c(c1)C(c1ccccc1)(C(F)(F)F)c1cc3c(cc1O2)Oc1ccc(N=C=O)cc1C3(c1ccccc1)C(F)(F)F.
What is the InChIKey of 2,10-diisocyanato-12,14-diphenyl-12,14-bis(trifluoromethyl)chromeno[3,2-b]xanthene?
The InChIKey is VZCIDMDRTWZWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18F6N2O4/c37-35(38,39)33(21-7-3-1-4-8-21)25-15-23(43-19-45)11-13-29(25)47-31-18-32-28(17-27(31)33)34(36(40,41)42,22-9-5-2-6-10-22)26-16-24(44-20-46)12-14-30(26)48-32/h1-18H.
What are the key properties of 2,10-diisocyanato-12,14-diphenyl-12,14-bis(trifluoromethyl)chromeno[3,2-b]xanthene?
2,10-diisocyanato-12,14-diphenyl-12,14-bis(trifluoromethyl)chromeno[3,2-b]xanthene has a molecular weight of 656.54 g/mol, XLogP of 9.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10-diisocyanato-12,14-diphenyl-12,14-bis(trifluoromethyl)chromeno[3,2-b]xanthene is sourced from PubChem (CID 54418447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).