3-[5-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-4-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile

C77H47N7 — CID 138515729

IUPAC3-[5-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-4-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)c(-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc2-n2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)c1
InChIInChI=1S/C77H47N7/c78-48-49-37-39-71(83-69-35-19-15-31-57(69)63-43-61-55-29-13-17-33-67(55)81(73(61)46-75(63)83)53-25-9-3-10-26-53)59(41-49)60-42-52(77-79-65(50-21-5-1-6-22-50)45-66(80-77)51-23-7-2-8-24-51)38-40-72(60)84-70-36-20-16-32-58(70)64-44-62-56-30-14-18-34-68(56)82(74(62)47-76(64)84)54-27-11-4-12-28-54/h1-47H
InChIKeyCHMCMNXJRUQYKL-UHFFFAOYSA-N
MW1070.27 g/mol
LogP19.40
Rot. Bonds8

About 3-[5-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-4-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile

3-[5-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-4-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile (PubChem CID 138515729) has the molecular formula C77H47N7 and a molecular weight of 1070.27 g/mol. Its IUPAC name is 3-[5-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-4-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile.

Molecular Properties

Compound Name3-[5-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-4-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
PubChem CID138515729
Molecular FormulaC77H47N7
Molecular Weight1070.27 g/mol
Exact Mass1069.39
IUPAC Name3-[5-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-4-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)c(-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc2-n2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)c1
InChIInChI=1S/C77H47N7/c78-48-49-37-39-71(83-69-35-19-15-31-57(69)63-43-61-55-29-13-17-33-67(55)81(73(61)46-75(63)83)53-25-9-3-10-26-53)59(41-49)60-42-52(77-79-65(50-21-5-1-6-22-50)45-66(80-77)51-23-7-2-8-24-51)38-40-72(60)84-70-36-20-16-32-58(70)64-44-62-56-30-14-18-34-68(56)82(74(62)47-76(64)84)54-27-11-4-12-28-54/h1-47H
InChIKeyCHMCMNXJRUQYKL-UHFFFAOYSA-N
XLogP19.40
TPSA69.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001070.27
LogP ≤ 519.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[5-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-4-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile with MolForge

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Related Compounds

3-[5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]benzonitrile
CID 139496244
9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 137414575
4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 164743992
5-[2-[4-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]phenyl]-7-phenylindolo[2,3-b]carbazole
CID 155761345
4-[2-phenyl-6-[4-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]pyrimidin-4-yl]benzonitrile
CID 144596017
4-[3-(4-carbazol-9-yl-3-phenylphenyl)carbazol-9-yl]-3-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 164744087
5-[2-[3-[2-carbazol-9-yl-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-9-yl]-5-cyanophenyl]benzene-1,3-dicarbonitrile;5-[2-[3-[2-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-5-cyanophenyl]benzene-1,3-dicarbonitrile;5-[2-[3-[2-carbazol-9-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-9-yl]-5-cyanophenyl]benzene-1,3-dicarbonitrile
CID 165089602
4-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]benzonitrile
CID 153432288
3-[9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137420961
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 137414465
4-[9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
CID 137421368
4-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137421307

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-4-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile?
The IUPAC name of 3-[5-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-4-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile (CID 138515729) is 3-[5-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-4-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile.
What is the SMILES notation for 3-[5-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-4-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile?
The canonical SMILES for 3-[5-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-4-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile is N#Cc1ccc(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)c(-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc2-n2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)c1.
What is the InChIKey of 3-[5-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-4-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile?
The InChIKey is CHMCMNXJRUQYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H47N7/c78-48-49-37-39-71(83-69-35-19-15-31-57(69)63-43-61-55-29-13-17-33-67(55)81(73(61)46-75(63)83)53-25-9-3-10-26-53)59(41-49)60-42-52(77-79-65(50-21-5-1-6-22-50)45-66(80-77)51-23-7-2-8-24-51)38-40-72(60)84-70-36-20-16-32-58(70)64-44-62-56-30-14-18-34-68(56)82(74(62)47-76(64)84)54-27-11-4-12-28-54/h1-47H.
What are the key properties of 3-[5-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-4-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile?
3-[5-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-4-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile has a molecular weight of 1070.27 g/mol, XLogP of 19.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4,6-diphenylpyrimidin-2-yl)-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-4-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile is sourced from PubChem (CID 138515729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).