4-[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

C74H68N6 — CID 139495579

IUPAC4-[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
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2cc(-c3ccc(C#N)cc3)ccc2-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1
InChIInChI=1S/C74H68N6/c1-71(2,3)51-28-35-63-59(40-51)60-41-52(72(4,5)6)29-36-64(60)79(63)55-32-33-56(70-77-68(48-19-15-13-16-20-48)76-69(78-70)49-21-17-14-18-22-49)57(44-55)58-39-50(47-25-23-46(45-75)24-26-47)27-34-65(58)80-66-37-30-53(73(7,8)9)42-61(66)62-43-54(74(10,11)12)31-38-67(62)80/h13-44H,1-12H3
InChIKeyMKXXZMNAWQCACO-UHFFFAOYSA-N
MW1041.40 g/mol
LogP19.46
Rot. Bonds7

About 4-[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

4-[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 (PubChem CID 139495579) has the molecular formula C74H68N6 and a molecular weight of 1041.40 g/mol. Its IUPAC name is 4-[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.

Molecular Properties

Compound Name4-[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
PubChem CID139495579
Molecular FormulaC74H68N6
Molecular Weight1041.40 g/mol
Exact Mass1040.55
IUPAC Name4-[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
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2cc(-c3ccc(C#N)cc3)ccc2-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1
InChIInChI=1S/C74H68N6/c1-71(2,3)51-28-35-63-59(40-51)60-41-52(72(4,5)6)29-36-64(60)79(63)55-32-33-56(70-77-68(48-19-15-13-16-20-48)76-69(78-70)49-21-17-14-18-22-49)57(44-55)58-39-50(47-25-23-46(45-75)24-26-47)27-34-65(58)80-66-37-30-53(73(7,8)9)42-61(66)62-43-54(74(10,11)12)31-38-67(62)80/h13-44H,1-12H3
InChIKeyMKXXZMNAWQCACO-UHFFFAOYSA-N
XLogP19.46
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.40
LogP ≤ 519.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[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 with MolForge

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Related Compounds

9-[3-[5-(4-cyanophenyl)-2-(3,6-dicyanocarbazol-9-yl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 139496068
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
4-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]-4-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]benzonitrile
CID 158566298
5-(3-tert-butylcarbazol-9-yl)-2-[4-[4-(3-tert-butylcarbazol-9-yl)-2-(4-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 174170525
9-[3-[2-(3-cyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 139496248
3-[4-[4-[4-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[4-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
CID 169035832
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
4-[9-[3-[2-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]-5-(3-cyanophenyl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 139496142
2-[2-[4-[2-(2-cyanophenyl)-4-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[4-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-5-(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 170135903
3-[4-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[5-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 153432152
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
4-[3-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile
CID 139496096

Frequently Asked Questions

What is the IUPAC name of 4-[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?
The IUPAC name of 4-[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 139495579) is 4-[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.
What is the SMILES notation for 4-[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?
The canonical SMILES for 4-[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 is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2cc(-c3ccc(C#N)cc3)ccc2-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.
What is the InChIKey of 4-[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?
The InChIKey is MKXXZMNAWQCACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H68N6/c1-71(2,3)51-28-35-63-59(40-51)60-41-52(72(4,5)6)29-36-64(60)79(63)55-32-33-56(70-77-68(48-19-15-13-16-20-48)76-69(78-70)49-21-17-14-18-22-49)57(44-55)58-39-50(47-25-23-46(45-75)24-26-47)27-34-65(58)80-66-37-30-53(73(7,8)9)42-61(66)62-43-54(74(10,11)12)31-38-67(62)80/h13-44H,1-12H3.
What are the key properties of 4-[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?
4-[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 has a molecular weight of 1041.40 g/mol, XLogP of 19.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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 is sourced from PubChem (CID 139495579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).