4-(4-bromophenyl)benzonitrile;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile

C86H55BrN6 — CID 158210086

IUPAC4-(4-bromophenyl)benzonitrile;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)cc2)cc1.N#Cc1ccc(-c2ccc(Br)cc2)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5[nH]c6ccccc6c5c4)ccc32)cc1
InChIInChI=1S/C43H27N3.C30H20N2.C13H8BrN/c44-28-29-14-16-30(17-15-29)31-18-22-35(23-19-31)46-41-13-7-5-11-37(41)39-27-33(21-25-43(39)46)32-20-24-42-38(26-32)36-10-4-6-12-40(36)45(42)34-8-2-1-3-9-34;1-2-8-22(9-3-1)32-29-13-7-5-11-24(29)26-19-21(15-17-30(26)32)20-14-16-28-25(18-20)23-10-4-6-12-27(23)31-28;14-13-7-5-12(6-8-13)11-3-1-10(9-15)2-4-11/h1-27H;1-19,31H;1-8H
InChIKeyGBYUYNJKRWEXGL-UHFFFAOYSA-N
MW1252.33 g/mol
LogP23.16
Rot. Bonds7

About 4-(4-bromophenyl)benzonitrile;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile

4-(4-bromophenyl)benzonitrile;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile (PubChem CID 158210086) has the molecular formula C86H55BrN6 and a molecular weight of 1252.33 g/mol. Its IUPAC name is 4-(4-bromophenyl)benzonitrile;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-(4-bromophenyl)benzonitrile;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile
PubChem CID158210086
Molecular FormulaC86H55BrN6
Molecular Weight1252.33 g/mol
Exact Mass1250.37
IUPAC Name4-(4-bromophenyl)benzonitrile;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)cc2)cc1.N#Cc1ccc(-c2ccc(Br)cc2)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5[nH]c6ccccc6c5c4)ccc32)cc1
InChIInChI=1S/C43H27N3.C30H20N2.C13H8BrN/c44-28-29-14-16-30(17-15-29)31-18-22-35(23-19-31)46-41-13-7-5-11-37(41)39-27-33(21-25-43(39)46)32-20-24-42-38(26-32)36-10-4-6-12-40(36)45(42)34-8-2-1-3-9-34;1-2-8-22(9-3-1)32-29-13-7-5-11-24(29)26-19-21(15-17-30(26)32)20-14-16-28-25(18-20)23-10-4-6-12-27(23)31-28;14-13-7-5-12(6-8-13)11-3-1-10(9-15)2-4-11/h1-27H;1-19,31H;1-8H
InChIKeyGBYUYNJKRWEXGL-UHFFFAOYSA-N
XLogP23.16
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001252.33
LogP ≤ 523.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)benzonitrile;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile?
The IUPAC name of 4-(4-bromophenyl)benzonitrile;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile (CID 158210086) is 4-(4-bromophenyl)benzonitrile;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-(4-bromophenyl)benzonitrile;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile?
The canonical SMILES for 4-(4-bromophenyl)benzonitrile;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)cc2)cc1.N#Cc1ccc(-c2ccc(Br)cc2)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc5[nH]c6ccccc6c5c4)ccc32)cc1.
What is the InChIKey of 4-(4-bromophenyl)benzonitrile;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile?
The InChIKey is GBYUYNJKRWEXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3.C30H20N2.C13H8BrN/c44-28-29-14-16-30(17-15-29)31-18-22-35(23-19-31)46-41-13-7-5-11-37(41)39-27-33(21-25-43(39)46)32-20-24-42-38(26-32)36-10-4-6-12-40(36)45(42)34-8-2-1-3-9-34;1-2-8-22(9-3-1)32-29-13-7-5-11-24(29)26-19-21(15-17-30(26)32)20-14-16-28-25(18-20)23-10-4-6-12-27(23)31-28;14-13-7-5-12(6-8-13)11-3-1-10(9-15)2-4-11/h1-27H;1-19,31H;1-8H.
What are the key properties of 4-(4-bromophenyl)benzonitrile;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile?
4-(4-bromophenyl)benzonitrile;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile has a molecular weight of 1252.33 g/mol, XLogP of 23.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)benzonitrile;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile is sourced from PubChem (CID 158210086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).