2-[2-[3-[4-[[5-[2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-6-cyanophenyl]-4-[2,6-bis(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazol-10-yl]methyl]-6-methyl-1,3,5-triazin-2-yl]carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]-3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile

C112H62F12N12O2 — CID 138499628

IUPAC2-[2-[3-[4-[[5-[2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-6-cyanophenyl]-4-[2,6-bis(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazol-10-yl]methyl]-6-methyl-1,3,5-triazin-2-yl]carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]-3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
SMILESCc1nc(C)nc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(C#N)c2-c2cc(-c3c(C(F)(F)F)cccc3C(F)(F)F)ccc2-n2c3ccccc3c3cc(-c4nc(C)nc(Cc5ccc6c(c5)oc5c6ccc6c5c5ccccc5n6-c5ccc(-c6c(C(F)(F)F)cccc6C(F)(F)F)cc5-c5c(C#N)cccc5-n5c6ccccc6c6c7oc8ccccc8c7ccc65)n4)ccc32)n1
InChIInChI=1S/C112H62F12N12O2/c1-58-127-59(2)130-107(129-58)64-39-47-89-77(54-64)69-21-5-10-30-85(69)134(89)92-33-14-18-66(56-125)99(92)78-52-62(101-80(109(113,114)115)25-16-26-81(101)110(116,117)118)37-44-90(78)133-84-29-9-4-20-68(84)76-55-65(40-46-88(76)133)108-131-60(3)128-98(132-108)51-61-36-41-71-73-43-48-94-103(106(73)138-97(71)50-61)74-23-6-11-31-86(74)135(94)91-45-38-63(102-82(111(119,120)121)27-17-28-83(102)112(122,123)124)53-79(91)100-67(57-126)19-15-34-93(100)136-87-32-12-7-24-75(87)104-95(136)49-42-72-70-22-8-13-35-96(70)137-105(72)104/h4-50,52-55H,51H2,1-3H3
InChIKeyXTLJZUNIZYPBFX-UHFFFAOYSA-N
MW1835.79 g/mol
LogP30.58
Rot. Bonds12

About 2-[2-[3-[4-[[5-[2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-6-cyanophenyl]-4-[2,6-bis(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazol-10-yl]methyl]-6-methyl-1,3,5-triazin-2-yl]carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]-3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile

2-[2-[3-[4-[[5-[2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-6-cyanophenyl]-4-[2,6-bis(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazol-10-yl]methyl]-6-methyl-1,3,5-triazin-2-yl]carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]-3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile (PubChem CID 138499628) has the molecular formula C112H62F12N12O2 and a molecular weight of 1835.79 g/mol. Its IUPAC name is 2-[2-[3-[4-[[5-[2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-6-cyanophenyl]-4-[2,6-bis(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazol-10-yl]methyl]-6-methyl-1,3,5-triazin-2-yl]carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]-3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name2-[2-[3-[4-[[5-[2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-6-cyanophenyl]-4-[2,6-bis(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazol-10-yl]methyl]-6-methyl-1,3,5-triazin-2-yl]carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]-3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
PubChem CID138499628
Molecular FormulaC112H62F12N12O2
Molecular Weight1835.79 g/mol
Exact Mass1834.49
IUPAC Name2-[2-[3-[4-[[5-[2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-6-cyanophenyl]-4-[2,6-bis(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazol-10-yl]methyl]-6-methyl-1,3,5-triazin-2-yl]carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]-3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
SMILESCc1nc(C)nc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(C#N)c2-c2cc(-c3c(C(F)(F)F)cccc3C(F)(F)F)ccc2-n2c3ccccc3c3cc(-c4nc(C)nc(Cc5ccc6c(c5)oc5c6ccc6c5c5ccccc5n6-c5ccc(-c6c(C(F)(F)F)cccc6C(F)(F)F)cc5-c5c(C#N)cccc5-n5c6ccccc6c6c7oc8ccccc8c7ccc65)n4)ccc32)n1
InChIInChI=1S/C112H62F12N12O2/c1-58-127-59(2)130-107(129-58)64-39-47-89-77(54-64)69-21-5-10-30-85(69)134(89)92-33-14-18-66(56-125)99(92)78-52-62(101-80(109(113,114)115)25-16-26-81(101)110(116,117)118)37-44-90(78)133-84-29-9-4-20-68(84)76-55-65(40-46-88(76)133)108-131-60(3)128-98(132-108)51-61-36-41-71-73-43-48-94-103(106(73)138-97(71)50-61)74-23-6-11-31-86(74)135(94)91-45-38-63(102-82(111(119,120)121)27-17-28-83(102)112(122,123)124)53-79(91)100-67(57-126)19-15-34-93(100)136-87-32-12-7-24-75(87)104-95(136)49-42-72-70-22-8-13-35-96(70)137-105(72)104/h4-50,52-55H,51H2,1-3H3
InChIKeyXTLJZUNIZYPBFX-UHFFFAOYSA-N
XLogP30.58
TPSA170.92 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001835.79
LogP ≤ 530.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 2-[2-[3-[4-[[5-[2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-6-cyanophenyl]-4-[2,6-bis(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazol-10-yl]methyl]-6-methyl-1,3,5-triazin-2-yl]carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]-3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-[[5-[2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-6-cyanophenyl]-4-[2,6-bis(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazol-10-yl]methyl]-6-methyl-1,3,5-triazin-2-yl]carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]-3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?
The IUPAC name of 2-[2-[3-[4-[[5-[2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-6-cyanophenyl]-4-[2,6-bis(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazol-10-yl]methyl]-6-methyl-1,3,5-triazin-2-yl]carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]-3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile (CID 138499628) is 2-[2-[3-[4-[[5-[2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-6-cyanophenyl]-4-[2,6-bis(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazol-10-yl]methyl]-6-methyl-1,3,5-triazin-2-yl]carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]-3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 2-[2-[3-[4-[[5-[2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-6-cyanophenyl]-4-[2,6-bis(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazol-10-yl]methyl]-6-methyl-1,3,5-triazin-2-yl]carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]-3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 2-[2-[3-[4-[[5-[2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-6-cyanophenyl]-4-[2,6-bis(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazol-10-yl]methyl]-6-methyl-1,3,5-triazin-2-yl]carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]-3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile is Cc1nc(C)nc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(C#N)c2-c2cc(-c3c(C(F)(F)F)cccc3C(F)(F)F)ccc2-n2c3ccccc3c3cc(-c4nc(C)nc(Cc5ccc6c(c5)oc5c6ccc6c5c5ccccc5n6-c5ccc(-c6c(C(F)(F)F)cccc6C(F)(F)F)cc5-c5c(C#N)cccc5-n5c6ccccc6c6c7oc8ccccc8c7ccc65)n4)ccc32)n1.
What is the InChIKey of 2-[2-[3-[4-[[5-[2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-6-cyanophenyl]-4-[2,6-bis(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazol-10-yl]methyl]-6-methyl-1,3,5-triazin-2-yl]carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]-3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?
The InChIKey is XTLJZUNIZYPBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H62F12N12O2/c1-58-127-59(2)130-107(129-58)64-39-47-89-77(54-64)69-21-5-10-30-85(69)134(89)92-33-14-18-66(56-125)99(92)78-52-62(101-80(109(113,114)115)25-16-26-81(101)110(116,117)118)37-44-90(78)133-84-29-9-4-20-68(84)76-55-65(40-46-88(76)133)108-131-60(3)128-98(132-108)51-61-36-41-71-73-43-48-94-103(106(73)138-97(71)50-61)74-23-6-11-31-86(74)135(94)91-45-38-63(102-82(111(119,120)121)27-17-28-83(102)112(122,123)124)53-79(91)100-67(57-126)19-15-34-93(100)136-87-32-12-7-24-75(87)104-95(136)49-42-72-70-22-8-13-35-96(70)137-105(72)104/h4-50,52-55H,51H2,1-3H3.
What are the key properties of 2-[2-[3-[4-[[5-[2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-6-cyanophenyl]-4-[2,6-bis(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazol-10-yl]methyl]-6-methyl-1,3,5-triazin-2-yl]carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]-3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?
2-[2-[3-[4-[[5-[2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-6-cyanophenyl]-4-[2,6-bis(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazol-10-yl]methyl]-6-methyl-1,3,5-triazin-2-yl]carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]-3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile has a molecular weight of 1835.79 g/mol, XLogP of 30.58, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[4-[[5-[2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-6-cyanophenyl]-4-[2,6-bis(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazol-10-yl]methyl]-6-methyl-1,3,5-triazin-2-yl]carbazol-9-yl]-5-[2,6-bis(trifluoromethyl)phenyl]phenyl]-3-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 138499628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).