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

C69H63N7 — CID 170665109

IUPAC2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
SMILES[C-]#[N+]c1ccccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c(C#N)c3)n2)ccc1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C69H63N7/c1-66(2,3)46-25-31-59-52(37-46)53-38-47(67(4,5)6)26-32-60(53)75(59)57-29-23-43(35-45(57)41-70)64-72-63(42-19-15-14-16-20-42)73-65(74-64)44-24-30-58(51(36-44)50-21-17-18-22-56(50)71-13)76-61-33-27-48(68(7,8)9)39-54(61)55-40-49(69(10,11)12)28-34-62(55)76/h14-40H,1-12H3
InChIKeyWNRGOWQVWUGVRT-UHFFFAOYSA-N
MW990.31 g/mol
LogP18.35
Rot. Bonds6

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

2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 170665109) has the molecular formula C69H63N7 and a molecular weight of 990.31 g/mol. Its IUPAC name is 2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
PubChem CID170665109
Molecular FormulaC69H63N7
Molecular Weight990.31 g/mol
Exact Mass989.51
IUPAC Name2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
SMILES[C-]#[N+]c1ccccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c(C#N)c3)n2)ccc1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C69H63N7/c1-66(2,3)46-25-31-59-52(37-46)53-38-47(67(4,5)6)26-32-60(53)75(59)57-29-23-43(35-45(57)41-70)64-72-63(42-19-15-14-16-20-42)73-65(74-64)44-24-30-58(51(36-44)50-21-17-18-22-56(50)71-13)76-61-33-27-48(68(7,8)9)39-54(61)55-40-49(69(10,11)12)28-34-62(55)76/h14-40H,1-12H3
InChIKeyWNRGOWQVWUGVRT-UHFFFAOYSA-N
XLogP18.35
TPSA76.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.31
LogP ≤ 518.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[3-(2-cyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[3-(2-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 154603206
9-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2-isocyanophenyl)phenyl]-3,6-diphenylcarbazole
CID 170533088
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2-isocyanophenyl)-4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole
CID 153432277
4-(3-tert-butylcarbazol-9-yl)-2-[2-(3-tert-butylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155003329
2-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile;9-[2-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-isocyanophenyl)phenyl]-3,6-bis(4-methylphenyl)carbazole;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 157125901
5-[4-carbazol-9-yl-6-(4-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 170533140
2-[9-[2-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile
CID 155761279
2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[3-(2-isocyanophenyl)carbazol-9-yl]-2-pyridinyl]phenyl]carbazol-3-yl]benzonitrile
CID 156679481
3-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-4-isocyanobenzonitrile
CID 140903192
2-[2-(3,6-diphenylcarbazol-9-yl)-5-[4-[4-(3,6-diphenylcarbazol-9-yl)-3-(2-isocyanophenyl)phenyl]-6-[2-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035699
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
2-[4-(3,6-ditert-butylcarbazol-9-yl)-3-[5-(3,6-ditert-butylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139496037

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (CID 170665109) is 2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is [C-]#[N+]c1ccccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c(C#N)c3)n2)ccc1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is WNRGOWQVWUGVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H63N7/c1-66(2,3)46-25-31-59-52(37-46)53-38-47(67(4,5)6)26-32-60(53)75(59)57-29-23-43(35-45(57)41-70)64-72-63(42-19-15-14-16-20-42)73-65(74-64)44-24-30-58(51(36-44)50-21-17-18-22-56(50)71-13)76-61-33-27-48(68(7,8)9)39-54(61)55-40-49(69(10,11)12)28-34-62(55)76/h14-40H,1-12H3.
What are the key properties of 2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 990.31 g/mol, XLogP of 18.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-ditert-butylcarbazol-9-yl)-5-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-(2-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 170665109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).