3-[2-[4-[4-(3-butyl-6-iodocarbazol-9-yl)-3-(3-cyanophenyl)phenyl]-6-[3-(3-cyanophenyl)-4-(3,6-dibutylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile

C78H61IN8 — CID 170135112

IUPAC3-[2-[4-[4-(3-butyl-6-iodocarbazol-9-yl)-3-(3-cyanophenyl)phenyl]-6-[3-(3-cyanophenyl)-4-(3,6-dibutylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESCCCCc1ccc2c(c1)c1cc(I)ccc1n2-c1ccc(-c2nc(-c3ccc(-n4c5ccc(CCCC)cc5c5cc(CCCC)ccc54)c(-c4cccc(C#N)c4)c3)nc(-c3ccccc3-c3cccc(C#N)c3)n2)cc1-c1cccc(C#N)c1
InChIInChI=1S/C78H61IN8/c1-4-7-15-50-26-32-72-66(41-50)67-42-51(16-8-5-2)27-33-73(67)86(72)70-35-29-59(44-64(70)57-22-13-19-54(39-57)48-81)76-83-77(85-78(84-76)63-25-11-10-24-62(63)56-21-12-18-53(38-56)47-80)60-30-36-71(65(45-60)58-23-14-20-55(40-58)49-82)87-74-34-28-52(17-9-6-3)43-68(74)69-46-61(79)31-37-75(69)87/h10-14,18-46H,4-9,15-17H2,1-3H3
InChIKeyCCHHVGLCKYMTNR-UHFFFAOYSA-N
MW1237.31 g/mol
LogP20.32
Rot. Bonds17

About 3-[2-[4-[4-(3-butyl-6-iodocarbazol-9-yl)-3-(3-cyanophenyl)phenyl]-6-[3-(3-cyanophenyl)-4-(3,6-dibutylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile

3-[2-[4-[4-(3-butyl-6-iodocarbazol-9-yl)-3-(3-cyanophenyl)phenyl]-6-[3-(3-cyanophenyl)-4-(3,6-dibutylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 170135112) has the molecular formula C78H61IN8 and a molecular weight of 1237.31 g/mol. Its IUPAC name is 3-[2-[4-[4-(3-butyl-6-iodocarbazol-9-yl)-3-(3-cyanophenyl)phenyl]-6-[3-(3-cyanophenyl)-4-(3,6-dibutylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[4-[4-(3-butyl-6-iodocarbazol-9-yl)-3-(3-cyanophenyl)phenyl]-6-[3-(3-cyanophenyl)-4-(3,6-dibutylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
PubChem CID170135112
Molecular FormulaC78H61IN8
Molecular Weight1237.31 g/mol
Exact Mass1236.41
IUPAC Name3-[2-[4-[4-(3-butyl-6-iodocarbazol-9-yl)-3-(3-cyanophenyl)phenyl]-6-[3-(3-cyanophenyl)-4-(3,6-dibutylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESCCCCc1ccc2c(c1)c1cc(I)ccc1n2-c1ccc(-c2nc(-c3ccc(-n4c5ccc(CCCC)cc5c5cc(CCCC)ccc54)c(-c4cccc(C#N)c4)c3)nc(-c3ccccc3-c3cccc(C#N)c3)n2)cc1-c1cccc(C#N)c1
InChIInChI=1S/C78H61IN8/c1-4-7-15-50-26-32-72-66(41-50)67-42-51(16-8-5-2)27-33-73(67)86(72)70-35-29-59(44-64(70)57-22-13-19-54(39-57)48-81)76-83-77(85-78(84-76)63-25-11-10-24-62(63)56-21-12-18-53(38-56)47-80)60-30-36-71(65(45-60)58-23-14-20-55(40-58)49-82)87-74-34-28-52(17-9-6-3)43-68(74)69-46-61(79)31-37-75(69)87/h10-14,18-46H,4-9,15-17H2,1-3H3
InChIKeyCCHHVGLCKYMTNR-UHFFFAOYSA-N
XLogP20.32
TPSA119.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001237.31
LogP ≤ 520.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-[2-[4-[4-(3-butyl-6-iodocarbazol-9-yl)-3-(3-cyanophenyl)phenyl]-6-[3-(3-cyanophenyl)-4-(3,6-dibutylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile with MolForge

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Related Compounds

3,6-dibutyl-9-[2-[4-[2-(3-butyl-6-iodocarbazol-9-yl)phenyl]-6-[2-(3,6-diiodocarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 166982201
9-[2-(3-cyanophenyl)-4-[2-(3,6-dicyanocarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 139496004
3-[2-[4-[3-(3-cyanophenyl)-4-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[4-(3,6-diphenylcarbazol-9-yl)-3-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035565
3-[4-[4-[2-(3-butylcarbazol-9-yl)-4-(3-cyanophenyl)phenyl]-6-[4-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-(3-methylcarbazol-9-yl)phenyl]benzonitrile
CID 170133288
3-[6-(3-cyanophenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137421440
9-[2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dibutylcarbazole
CID 170221746
3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[2-(3-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
CID 162681299
3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 170134707
3-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 147991874
3-[4-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-[4-[3,6-bis(3-methylphenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139495671
3-[9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137420961
4-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-3-[4-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-5-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 138712675

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[4-(3-butyl-6-iodocarbazol-9-yl)-3-(3-cyanophenyl)phenyl]-6-[3-(3-cyanophenyl)-4-(3,6-dibutylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The IUPAC name of 3-[2-[4-[4-(3-butyl-6-iodocarbazol-9-yl)-3-(3-cyanophenyl)phenyl]-6-[3-(3-cyanophenyl)-4-(3,6-dibutylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 170135112) is 3-[2-[4-[4-(3-butyl-6-iodocarbazol-9-yl)-3-(3-cyanophenyl)phenyl]-6-[3-(3-cyanophenyl)-4-(3,6-dibutylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[2-[4-[4-(3-butyl-6-iodocarbazol-9-yl)-3-(3-cyanophenyl)phenyl]-6-[3-(3-cyanophenyl)-4-(3,6-dibutylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[2-[4-[4-(3-butyl-6-iodocarbazol-9-yl)-3-(3-cyanophenyl)phenyl]-6-[3-(3-cyanophenyl)-4-(3,6-dibutylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is CCCCc1ccc2c(c1)c1cc(I)ccc1n2-c1ccc(-c2nc(-c3ccc(-n4c5ccc(CCCC)cc5c5cc(CCCC)ccc54)c(-c4cccc(C#N)c4)c3)nc(-c3ccccc3-c3cccc(C#N)c3)n2)cc1-c1cccc(C#N)c1.
What is the InChIKey of 3-[2-[4-[4-(3-butyl-6-iodocarbazol-9-yl)-3-(3-cyanophenyl)phenyl]-6-[3-(3-cyanophenyl)-4-(3,6-dibutylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The InChIKey is CCHHVGLCKYMTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H61IN8/c1-4-7-15-50-26-32-72-66(41-50)67-42-51(16-8-5-2)27-33-73(67)86(72)70-35-29-59(44-64(70)57-22-13-19-54(39-57)48-81)76-83-77(85-78(84-76)63-25-11-10-24-62(63)56-21-12-18-53(38-56)47-80)60-30-36-71(65(45-60)58-23-14-20-55(40-58)49-82)87-74-34-28-52(17-9-6-3)43-68(74)69-46-61(79)31-37-75(69)87/h10-14,18-46H,4-9,15-17H2,1-3H3.
What are the key properties of 3-[2-[4-[4-(3-butyl-6-iodocarbazol-9-yl)-3-(3-cyanophenyl)phenyl]-6-[3-(3-cyanophenyl)-4-(3,6-dibutylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
3-[2-[4-[4-(3-butyl-6-iodocarbazol-9-yl)-3-(3-cyanophenyl)phenyl]-6-[3-(3-cyanophenyl)-4-(3,6-dibutylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 1237.31 g/mol, XLogP of 20.32, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[4-(3-butyl-6-iodocarbazol-9-yl)-3-(3-cyanophenyl)phenyl]-6-[3-(3-cyanophenyl)-4-(3,6-dibutylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 170135112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).