3-phenoxazin-10-yl-2,4,5,6-tetrakis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile

C71H36F12N6O — CID 137368979

IUPAC3-phenoxazin-10-yl-2,4,5,6-tetrakis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(N2c3ccccc3Oc3ccccc32)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c1-n1c2ccccc2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C71H36F12N6O/c72-68(73,74)38-25-29-55-46(33-38)42-13-1-5-17-51(42)85(55)63-50(37-84)64(86-52-18-6-2-14-43(52)47-34-39(69(75,76)77)26-30-56(47)86)66(89-59-21-9-11-23-61(59)90-62-24-12-10-22-60(62)89)67(88-54-20-8-4-16-45(54)49-36-41(71(81,82)83)28-32-58(49)88)65(63)87-53-19-7-3-15-44(53)48-35-40(70(78,79)80)27-31-57(48)87/h1-36H
InChIKeyXOZDAHJCXBZYRM-UHFFFAOYSA-N
MW1217.09 g/mol
LogP21.60
Rot. Bonds5

About 3-phenoxazin-10-yl-2,4,5,6-tetrakis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile

3-phenoxazin-10-yl-2,4,5,6-tetrakis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile (PubChem CID 137368979) has the molecular formula C71H36F12N6O and a molecular weight of 1217.09 g/mol. Its IUPAC name is 3-phenoxazin-10-yl-2,4,5,6-tetrakis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name3-phenoxazin-10-yl-2,4,5,6-tetrakis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
PubChem CID137368979
Molecular FormulaC71H36F12N6O
Molecular Weight1217.09 g/mol
Exact Mass1216.28
IUPAC Name3-phenoxazin-10-yl-2,4,5,6-tetrakis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(N2c3ccccc3Oc3ccccc32)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c1-n1c2ccccc2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C71H36F12N6O/c72-68(73,74)38-25-29-55-46(33-38)42-13-1-5-17-51(42)85(55)63-50(37-84)64(86-52-18-6-2-14-43(52)47-34-39(69(75,76)77)26-30-56(47)86)66(89-59-21-9-11-23-61(59)90-62-24-12-10-22-60(62)89)67(88-54-20-8-4-16-45(54)49-36-41(71(81,82)83)28-32-58(49)88)65(63)87-53-19-7-3-15-44(53)48-35-40(70(78,79)80)27-31-57(48)87/h1-36H
InChIKeyXOZDAHJCXBZYRM-UHFFFAOYSA-N
XLogP21.60
TPSA55.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001217.09
LogP ≤ 521.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-phenoxazin-10-yl-2,4,5,6-tetrakis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 3-phenoxazin-10-yl-2,4,5,6-tetrakis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile (CID 137368979) is 3-phenoxazin-10-yl-2,4,5,6-tetrakis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 3-phenoxazin-10-yl-2,4,5,6-tetrakis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 3-phenoxazin-10-yl-2,4,5,6-tetrakis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile is N#Cc1c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(N2c3ccccc3Oc3ccccc32)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c1-n1c2ccccc2c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-phenoxazin-10-yl-2,4,5,6-tetrakis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
The InChIKey is XOZDAHJCXBZYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H36F12N6O/c72-68(73,74)38-25-29-55-46(33-38)42-13-1-5-17-51(42)85(55)63-50(37-84)64(86-52-18-6-2-14-43(52)47-34-39(69(75,76)77)26-30-56(47)86)66(89-59-21-9-11-23-61(59)90-62-24-12-10-22-60(62)89)67(88-54-20-8-4-16-45(54)49-36-41(71(81,82)83)28-32-58(49)88)65(63)87-53-19-7-3-15-44(53)48-35-40(70(78,79)80)27-31-57(48)87/h1-36H.
What are the key properties of 3-phenoxazin-10-yl-2,4,5,6-tetrakis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile?
3-phenoxazin-10-yl-2,4,5,6-tetrakis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile has a molecular weight of 1217.09 g/mol, XLogP of 21.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxazin-10-yl-2,4,5,6-tetrakis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 137368979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).