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

C69H65N5 — CID 138515731

IUPAC3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccc(C#N)cc1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C69H65N5/c1-66(2,3)47-25-31-60-53(37-47)54-38-48(67(4,5)6)26-32-61(54)73(60)59-30-24-46(58-41-57(44-19-15-13-16-20-44)71-65(72-58)45-21-17-14-18-22-45)36-52(59)51-29-23-43(42-70)35-64(51)74-62-33-27-49(68(7,8)9)39-55(62)56-40-50(69(10,11)12)28-34-63(56)74/h13-41H,1-12H3
InChIKeyWCONFIAIXAJYKN-UHFFFAOYSA-N
MW964.31 g/mol
LogP18.40
Rot. Bonds6

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

3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile (PubChem CID 138515731) has the molecular formula C69H65N5 and a molecular weight of 964.31 g/mol. Its IUPAC name is 3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
PubChem CID138515731
Molecular FormulaC69H65N5
Molecular Weight964.31 g/mol
Exact Mass963.52
IUPAC Name3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccc(C#N)cc1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C69H65N5/c1-66(2,3)47-25-31-60-53(37-47)54-38-48(67(4,5)6)26-32-61(54)73(60)59-30-24-46(58-41-57(44-19-15-13-16-20-44)71-65(72-58)45-21-17-14-18-22-45)36-52(59)51-29-23-43(42-70)35-64(51)74-62-33-27-49(68(7,8)9)39-55(62)56-40-50(69(10,11)12)28-34-63(56)74/h13-41H,1-12H3
InChIKeyWCONFIAIXAJYKN-UHFFFAOYSA-N
XLogP18.40
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.31
LogP ≤ 518.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 137414835
3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 162612587
4-[9-[2-[2-[3,6-bis(2,4-dicyanophenyl)carbazol-9-yl]phenyl]-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155462890
6-tert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-diphenylphenyl]carbazole-3-carbonitrile
CID 146280891
4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155003391
3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 155014643
5-[9-[2-[2-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-4-cyanophenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 155003315
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
3-tert-butyl-9-[2-(2-carbazol-9-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 155463309
2-tert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3-tert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;2,7-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3,6-ditert-butyl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 158906827
3-(3,6-diphenylcarbazol-9-yl)-4-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 155014674
9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 137414575

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile?
The IUPAC name of 3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile (CID 138515731) is 3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile?
The canonical SMILES for 3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1-c1ccc(C#N)cc1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile?
The InChIKey is WCONFIAIXAJYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H65N5/c1-66(2,3)47-25-31-60-53(37-47)54-38-48(67(4,5)6)26-32-61(54)73(60)59-30-24-46(58-41-57(44-19-15-13-16-20-44)71-65(72-58)45-21-17-14-18-22-45)36-52(59)51-29-23-43(42-70)35-64(51)74-62-33-27-49(68(7,8)9)39-55(62)56-40-50(69(10,11)12)28-34-63(56)74/h13-41H,1-12H3.
What are the key properties of 3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile?
3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile has a molecular weight of 964.31 g/mol, XLogP of 18.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile is sourced from PubChem (CID 138515731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).