3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(2-phenoxazin-10-ylphenyl)-4-phenylbenzonitrile

C77H41F12N5O2 — CID 137368754

IUPAC3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(2-phenoxazin-10-ylphenyl)-4-phenylbenzonitrile
SMILESN#Cc1c(-c2ccccc2N2c3ccccc3Oc3ccccc32)c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c(-c2ccccc2)c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c1-c1ccccc1N1c2ccccc2Oc2ccccc21
InChIInChI=1S/C77H41F12N5O2/c78-74(79,80)44-30-34-48-49-35-31-45(75(81,82)83)39-62(49)93(61(48)38-44)72-69(43-16-2-1-3-17-43)73(94-63-40-46(76(84,85)86)32-36-50(63)51-37-33-47(41-64(51)94)77(87,88)89)71(53-19-5-7-21-56(53)92-59-24-10-14-28-67(59)96-68-29-15-11-25-60(68)92)54(42-90)70(72)52-18-4-6-20-55(52)91-57-22-8-12-26-65(57)95-66-27-13-9-23-58(66)91/h1-41H
InChIKeySYZLIGBJBXLBGQ-UHFFFAOYSA-N
MW1296.18 g/mol
LogP23.98
Rot. Bonds7

About 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(2-phenoxazin-10-ylphenyl)-4-phenylbenzonitrile

3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(2-phenoxazin-10-ylphenyl)-4-phenylbenzonitrile (PubChem CID 137368754) has the molecular formula C77H41F12N5O2 and a molecular weight of 1296.18 g/mol. Its IUPAC name is 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(2-phenoxazin-10-ylphenyl)-4-phenylbenzonitrile.

Molecular Properties

Compound Name3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(2-phenoxazin-10-ylphenyl)-4-phenylbenzonitrile
PubChem CID137368754
Molecular FormulaC77H41F12N5O2
Molecular Weight1296.18 g/mol
Exact Mass1295.31
IUPAC Name3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(2-phenoxazin-10-ylphenyl)-4-phenylbenzonitrile
SMILESN#Cc1c(-c2ccccc2N2c3ccccc3Oc3ccccc32)c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c(-c2ccccc2)c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c1-c1ccccc1N1c2ccccc2Oc2ccccc21
InChIInChI=1S/C77H41F12N5O2/c78-74(79,80)44-30-34-48-49-35-31-45(75(81,82)83)39-62(49)93(61(48)38-44)72-69(43-16-2-1-3-17-43)73(94-63-40-46(76(84,85)86)32-36-50(63)51-37-33-47(41-64(51)94)77(87,88)89)71(53-19-5-7-21-56(53)92-59-24-10-14-28-67(59)96-68-29-15-11-25-60(68)92)54(42-90)70(72)52-18-4-6-20-55(52)91-57-22-8-12-26-65(57)95-66-27-13-9-23-58(66)91/h1-41H
InChIKeySYZLIGBJBXLBGQ-UHFFFAOYSA-N
XLogP23.98
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001296.18
LogP ≤ 523.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(2-phenoxazin-10-ylphenyl)-4-phenylbenzonitrile?
The IUPAC name of 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(2-phenoxazin-10-ylphenyl)-4-phenylbenzonitrile (CID 137368754) is 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(2-phenoxazin-10-ylphenyl)-4-phenylbenzonitrile.
What is the SMILES notation for 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(2-phenoxazin-10-ylphenyl)-4-phenylbenzonitrile?
The canonical SMILES for 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(2-phenoxazin-10-ylphenyl)-4-phenylbenzonitrile is N#Cc1c(-c2ccccc2N2c3ccccc3Oc3ccccc32)c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c(-c2ccccc2)c(-n2c3cc(C(F)(F)F)ccc3c3ccc(C(F)(F)F)cc32)c1-c1ccccc1N1c2ccccc2Oc2ccccc21.
What is the InChIKey of 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(2-phenoxazin-10-ylphenyl)-4-phenylbenzonitrile?
The InChIKey is SYZLIGBJBXLBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H41F12N5O2/c78-74(79,80)44-30-34-48-49-35-31-45(75(81,82)83)39-62(49)93(61(48)38-44)72-69(43-16-2-1-3-17-43)73(94-63-40-46(76(84,85)86)32-36-50(63)51-37-33-47(41-64(51)94)77(87,88)89)71(53-19-5-7-21-56(53)92-59-24-10-14-28-67(59)96-68-29-15-11-25-60(68)92)54(42-90)70(72)52-18-4-6-20-55(52)91-57-22-8-12-26-65(57)95-66-27-13-9-23-58(66)91/h1-41H.
What are the key properties of 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(2-phenoxazin-10-ylphenyl)-4-phenylbenzonitrile?
3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(2-phenoxazin-10-ylphenyl)-4-phenylbenzonitrile has a molecular weight of 1296.18 g/mol, XLogP of 23.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(2-phenoxazin-10-ylphenyl)-4-phenylbenzonitrile is sourced from PubChem (CID 137368754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).