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XXOVKOCXHLUUNW-UHFFFAOYSA-N

C60H38F6N2O2 — CID 139552724

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2,5-diethyl-4,6-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
SMILESCCc1c(-c2ccccc2C(F)(F)F)c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c(CC)c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C60H38F6N2O2/c1-3-33-51(43-21-5-11-23-45(43)59(61,62)63)53(67-47-25-13-7-17-35(47)39-29-31-41-37-19-9-15-27-49(37)69-57(41)55(39)67)34(4-2)54(52(33)44-22-6-12-24-46(44)60(64,65)66)68-48-26-14-8-18-36(48)40-30-32-42-38-20-10-16-28-50(38)70-58(42)56(40)68/h5-32H,3-4H2,1-2H3
InChIKeyXXOVKOCXHLUUNW-UHFFFAOYSA-N
MW932.96 g/mol
LogP18.18
Rot. Bonds6

About XXOVKOCXHLUUNW-UHFFFAOYSA-N

XXOVKOCXHLUUNW-UHFFFAOYSA-N (PubChem CID 139552724) has the molecular formula C60H38F6N2O2 and a molecular weight of 932.96 g/mol. Its IUPAC name is 12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2,5-diethyl-4,6-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound NameXXOVKOCXHLUUNW-UHFFFAOYSA-N
PubChem CID139552724
Molecular FormulaC60H38F6N2O2
Molecular Weight932.96 g/mol
Exact Mass932.28
IUPAC Name12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2,5-diethyl-4,6-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
SMILESCCc1c(-c2ccccc2C(F)(F)F)c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c(CC)c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C60H38F6N2O2/c1-3-33-51(43-21-5-11-23-45(43)59(61,62)63)53(67-47-25-13-7-17-35(47)39-29-31-41-37-19-9-15-27-49(37)69-57(41)55(39)67)34(4-2)54(52(33)44-22-6-12-24-46(44)60(64,65)66)68-48-26-14-8-18-36(48)40-30-32-42-38-20-10-16-28-50(38)70-58(42)56(40)68/h5-32H,3-4H2,1-2H3
InChIKeyXXOVKOCXHLUUNW-UHFFFAOYSA-N
XLogP18.18
TPSA36.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.96
LogP ≤ 518.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of XXOVKOCXHLUUNW-UHFFFAOYSA-N?
The IUPAC name of XXOVKOCXHLUUNW-UHFFFAOYSA-N (CID 139552724) is 12-[3-([1]benzofuro[2,3-a]carbazol-12-yl)-2,5-diethyl-4,6-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for XXOVKOCXHLUUNW-UHFFFAOYSA-N?
The canonical SMILES for XXOVKOCXHLUUNW-UHFFFAOYSA-N is CCc1c(-c2ccccc2C(F)(F)F)c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c(CC)c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c1-c1ccccc1C(F)(F)F.
What is the InChIKey of XXOVKOCXHLUUNW-UHFFFAOYSA-N?
The InChIKey is XXOVKOCXHLUUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38F6N2O2/c1-3-33-51(43-21-5-11-23-45(43)59(61,62)63)53(67-47-25-13-7-17-35(47)39-29-31-41-37-19-9-15-27-49(37)69-57(41)55(39)67)34(4-2)54(52(33)44-22-6-12-24-46(44)60(64,65)66)68-48-26-14-8-18-36(48)40-30-32-42-38-20-10-16-28-50(38)70-58(42)56(40)68/h5-32H,3-4H2,1-2H3.
What are the key properties of XXOVKOCXHLUUNW-UHFFFAOYSA-N?
XXOVKOCXHLUUNW-UHFFFAOYSA-N has a molecular weight of 932.96 g/mol, XLogP of 18.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for XXOVKOCXHLUUNW-UHFFFAOYSA-N is sourced from PubChem (CID 139552724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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