3-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(3-isocyanophenyl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile

C82H70N8 — CID 169035973

IUPAC3-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(3-isocyanophenyl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILES[C-]#[N+]c1cccc(-c2ccc(-c3nc(-c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c(-c5cccc(C#N)c5)c4)nc(-c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c(-c5cccc([N+]#[C-])c5)c4)n3)cc2)c1
InChIInChI=1S/C82H70N8/c1-79(2,3)58-30-36-72-66(45-58)67-46-59(80(4,5)6)31-37-73(67)89(72)70-34-28-56(43-64(70)54-20-15-18-50(40-54)49-83)77-86-76(52-26-24-51(25-27-52)53-19-16-22-62(41-53)84-13)87-78(88-77)57-29-35-71(65(44-57)55-21-17-23-63(42-55)85-14)90-74-38-32-60(81(7,8)9)47-68(74)69-48-61(82(10,11)12)33-39-75(69)90/h15-48H,1-12H3
InChIKeyLOWWPHWOMAVXHF-UHFFFAOYSA-N
MW1167.52 g/mol
LogP22.23
Rot. Bonds8

About 3-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(3-isocyanophenyl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile

3-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(3-isocyanophenyl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 169035973) has the molecular formula C82H70N8 and a molecular weight of 1167.52 g/mol. Its IUPAC name is 3-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(3-isocyanophenyl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(3-isocyanophenyl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
PubChem CID169035973
Molecular FormulaC82H70N8
Molecular Weight1167.52 g/mol
Exact Mass1166.57
IUPAC Name3-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(3-isocyanophenyl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILES[C-]#[N+]c1cccc(-c2ccc(-c3nc(-c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c(-c5cccc(C#N)c5)c4)nc(-c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c(-c5cccc([N+]#[C-])c5)c4)n3)cc2)c1
InChIInChI=1S/C82H70N8/c1-79(2,3)58-30-36-72-66(45-58)67-46-59(80(4,5)6)31-37-73(67)89(72)70-34-28-56(43-64(70)54-20-15-18-50(40-54)49-83)77-86-76(52-26-24-51(25-27-52)53-19-16-22-62(41-53)84-13)87-78(88-77)57-29-35-71(65(44-57)55-21-17-23-63(42-55)85-14)90-74-38-32-60(81(7,8)9)47-68(74)69-48-61(82(10,11)12)33-39-75(69)90/h15-48H,1-12H3
InChIKeyLOWWPHWOMAVXHF-UHFFFAOYSA-N
XLogP22.23
TPSA81.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001167.52
LogP ≤ 522.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(3-isocyanophenyl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile with MolForge

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Related Compounds

3-[4-[4-[2-(3-cyanophenyl)phenyl]-6-[3-(3,6-ditert-butylcarbazol-9-yl)-4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
CID 169035530
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-[3-[4-[3-(3-cyanophenyl)-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
CID 169035918
3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[2-(3,6-diphenylcarbazol-9-yl)-5-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035969
3-[9-[4-[3-[4-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
CID 162500584
3-[4-carbazol-9-yl-3-[4-[4-carbazol-9-yl-3-(3-isocyanophenyl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035863
4-[3-(3-cyanophenyl)carbazol-9-yl]-3-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]benzonitrile
CID 154603260
3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(3-isocyanophenyl)phenyl]benzonitrile
CID 155656523
5-[9-[2-[2-[3,6-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-5-(3-isocyanophenyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 153432173
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-[4-[4,6-bis[4-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035873
3-[9-[3-[2-[3,6-bis(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]-6-(3-cyanophenyl)carbazol-3-yl]benzonitrile
CID 156679314

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(3-isocyanophenyl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The IUPAC name of 3-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(3-isocyanophenyl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 169035973) is 3-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(3-isocyanophenyl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(3-isocyanophenyl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(3-isocyanophenyl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is [C-]#[N+]c1cccc(-c2ccc(-c3nc(-c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c(-c5cccc(C#N)c5)c4)nc(-c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c(-c5cccc([N+]#[C-])c5)c4)n3)cc2)c1.
What is the InChIKey of 3-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(3-isocyanophenyl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The InChIKey is LOWWPHWOMAVXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H70N8/c1-79(2,3)58-30-36-72-66(45-58)67-46-59(80(4,5)6)31-37-73(67)89(72)70-34-28-56(43-64(70)54-20-15-18-50(40-54)49-83)77-86-76(52-26-24-51(25-27-52)53-19-16-22-62(41-53)84-13)87-78(88-77)57-29-35-71(65(44-57)55-21-17-23-63(42-55)85-14)90-74-38-32-60(81(7,8)9)47-68(74)69-48-61(82(10,11)12)33-39-75(69)90/h15-48H,1-12H3.
What are the key properties of 3-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(3-isocyanophenyl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
3-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(3-isocyanophenyl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 1167.52 g/mol, XLogP of 22.23, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(3-isocyanophenyl)phenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 169035973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).