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

C59H30F12N4O — CID 137368766

IUPAC3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-phenoxazin-10-yl-2,6-diphenylbenzonitrile
SMILESN#Cc1c(-c2ccccc2)c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c(N2c3ccccc3Oc3ccccc32)c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1-c1ccccc1
InChIInChI=1S/C59H30F12N4O/c60-56(61,62)34-19-23-43-38(27-34)39-28-35(57(63,64)65)20-24-44(39)73(43)53-51(32-11-3-1-4-12-32)42(31-72)52(33-13-5-2-6-14-33)54(55(53)75-47-15-7-9-17-49(47)76-50-18-10-8-16-48(50)75)74-45-25-21-36(58(66,67)68)29-40(45)41-30-37(59(69,70)71)22-26-46(41)74/h1-30H
InChIKeyWRCCCGISYYLPNF-UHFFFAOYSA-N
MW1038.89 g/mol
LogP18.74
Rot. Bonds5

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

3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-phenoxazin-10-yl-2,6-diphenylbenzonitrile (PubChem CID 137368766) has the molecular formula C59H30F12N4O and a molecular weight of 1038.89 g/mol. Its IUPAC name is 3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-phenoxazin-10-yl-2,6-diphenylbenzonitrile.

Molecular Properties

Compound Name3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-phenoxazin-10-yl-2,6-diphenylbenzonitrile
PubChem CID137368766
Molecular FormulaC59H30F12N4O
Molecular Weight1038.89 g/mol
Exact Mass1038.22
IUPAC Name3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-phenoxazin-10-yl-2,6-diphenylbenzonitrile
SMILESN#Cc1c(-c2ccccc2)c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c(N2c3ccccc3Oc3ccccc32)c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1-c1ccccc1
InChIInChI=1S/C59H30F12N4O/c60-56(61,62)34-19-23-43-38(27-34)39-28-35(57(63,64)65)20-24-44(39)73(43)53-51(32-11-3-1-4-12-32)42(31-72)52(33-13-5-2-6-14-33)54(55(53)75-47-15-7-9-17-49(47)76-50-18-10-8-16-48(50)75)74-45-25-21-36(58(66,67)68)29-40(45)41-30-37(59(69,70)71)22-26-46(41)74/h1-30H
InChIKeyWRCCCGISYYLPNF-UHFFFAOYSA-N
XLogP18.74
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.89
LogP ≤ 518.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-phenoxazin-10-yl-2,6-diphenylbenzonitrile?
The IUPAC name of 3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-phenoxazin-10-yl-2,6-diphenylbenzonitrile (CID 137368766) is 3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-phenoxazin-10-yl-2,6-diphenylbenzonitrile.
What is the SMILES notation for 3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-phenoxazin-10-yl-2,6-diphenylbenzonitrile?
The canonical SMILES for 3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-phenoxazin-10-yl-2,6-diphenylbenzonitrile is N#Cc1c(-c2ccccc2)c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c(N2c3ccccc3Oc3ccccc32)c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)c1-c1ccccc1.
What is the InChIKey of 3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-phenoxazin-10-yl-2,6-diphenylbenzonitrile?
The InChIKey is WRCCCGISYYLPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H30F12N4O/c60-56(61,62)34-19-23-43-38(27-34)39-28-35(57(63,64)65)20-24-44(39)73(43)53-51(32-11-3-1-4-12-32)42(31-72)52(33-13-5-2-6-14-33)54(55(53)75-47-15-7-9-17-49(47)76-50-18-10-8-16-48(50)75)74-45-25-21-36(58(66,67)68)29-40(45)41-30-37(59(69,70)71)22-26-46(41)74/h1-30H.
What are the key properties of 3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-phenoxazin-10-yl-2,6-diphenylbenzonitrile?
3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-phenoxazin-10-yl-2,6-diphenylbenzonitrile has a molecular weight of 1038.89 g/mol, XLogP of 18.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-phenoxazin-10-yl-2,6-diphenylbenzonitrile is sourced from PubChem (CID 137368766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).