3-(9a-methyl-4aH-carbazol-9-yl)-2,5,6-tri(carbazol-9-yl)benzonitrile

C56H37N5 — CID 146520505

IUPAC3-(9a-methyl-4aH-carbazol-9-yl)-2,5,6-tri(carbazol-9-yl)benzonitrile
SMILESCC12C=CC=CC1c1ccccc1N2c1cc(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C56H37N5/c1-56-33-17-16-25-44(56)42-24-8-15-32-51(42)61(56)53-34-52(58-45-26-9-2-18-36(45)37-19-3-10-27-46(37)58)54(59-47-28-11-4-20-38(47)39-21-5-12-29-48(39)59)43(35-57)55(53)60-49-30-13-6-22-40(49)41-23-7-14-31-50(41)60/h2-34,44H,1H3
InChIKeyNWPFNSXKTRIXMZ-UHFFFAOYSA-N
MW779.95 g/mol
LogP13.97
Rot. Bonds4

About 3-(9a-methyl-4aH-carbazol-9-yl)-2,5,6-tri(carbazol-9-yl)benzonitrile

3-(9a-methyl-4aH-carbazol-9-yl)-2,5,6-tri(carbazol-9-yl)benzonitrile (PubChem CID 146520505) has the molecular formula C56H37N5 and a molecular weight of 779.95 g/mol. Its IUPAC name is 3-(9a-methyl-4aH-carbazol-9-yl)-2,5,6-tri(carbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name3-(9a-methyl-4aH-carbazol-9-yl)-2,5,6-tri(carbazol-9-yl)benzonitrile
PubChem CID146520505
Molecular FormulaC56H37N5
Molecular Weight779.95 g/mol
Exact Mass779.30
IUPAC Name3-(9a-methyl-4aH-carbazol-9-yl)-2,5,6-tri(carbazol-9-yl)benzonitrile
SMILESCC12C=CC=CC1c1ccccc1N2c1cc(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C56H37N5/c1-56-33-17-16-25-44(56)42-24-8-15-32-51(42)61(56)53-34-52(58-45-26-9-2-18-36(45)37-19-3-10-27-46(37)58)54(59-47-28-11-4-20-38(47)39-21-5-12-29-48(39)59)43(35-57)55(53)60-49-30-13-6-22-40(49)41-23-7-14-31-50(41)60/h2-34,44H,1H3
InChIKeyNWPFNSXKTRIXMZ-UHFFFAOYSA-N
XLogP13.97
TPSA41.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.95
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(9a-methyl-4aH-carbazol-9-yl)-5-carbazol-9-ylbenzene-1,2-dicarbonitrile
CID 138666198
3-carbazol-9-yl-6-[4-[2-(6-cyano-9a-methyl-4aH-carbazol-9-yl)phenyl]phenyl]benzene-1,2-dicarbonitrile
CID 155086208
3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile
CID 155085660
2,3,5,6-tetrakis(3-propan-2-ylcarbazol-9-yl)benzonitrile
CID 146343068
9-[6-(9a-methyl-4aH-carbazol-9-yl)-2-carbazol-9-yl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl]carbazole
CID 118584682
12-[2-[3-(9a-methyl-4aH-carbazol-9-yl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 163666254
9-[1-methyl-6-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]carbazole
CID 67374079
19-(9a-methyl-4aH-carbazol-9-yl)-25-carbazol-9-yl-8-methyl-1-phenyl-11,16,22-trioxa-4-aza-1-silaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17(29),18,20,23,25,27-dodecaene
CID 163777928
6-[8-(3-carbazol-9-ylphenyl)dibenzofuran-2-yl]-9a-methyl-9-phenyl-4aH-carbazole
CID 147834025
2,4-di(carbazol-9-yl)-6-[3,5-di(carbazol-9-yl)-2,4-dicyanophenyl]benzene-1,3-dicarbonitrile
CID 129312874
3-(9a-methyl-4aH-carbazol-9-yl)-4-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-3-yl)benzonitrile
CID 126596546
7-(9a-methyl-4aH-carbazol-9-yl)-2-carbazol-9-yl-9,9-dimethyl-3,10-dihydro-2H-acridine
CID 156533533

Frequently Asked Questions

What is the IUPAC name of 3-(9a-methyl-4aH-carbazol-9-yl)-2,5,6-tri(carbazol-9-yl)benzonitrile?
The IUPAC name of 3-(9a-methyl-4aH-carbazol-9-yl)-2,5,6-tri(carbazol-9-yl)benzonitrile (CID 146520505) is 3-(9a-methyl-4aH-carbazol-9-yl)-2,5,6-tri(carbazol-9-yl)benzonitrile.
What is the SMILES notation for 3-(9a-methyl-4aH-carbazol-9-yl)-2,5,6-tri(carbazol-9-yl)benzonitrile?
The canonical SMILES for 3-(9a-methyl-4aH-carbazol-9-yl)-2,5,6-tri(carbazol-9-yl)benzonitrile is CC12C=CC=CC1c1ccccc1N2c1cc(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(C#N)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 3-(9a-methyl-4aH-carbazol-9-yl)-2,5,6-tri(carbazol-9-yl)benzonitrile?
The InChIKey is NWPFNSXKTRIXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37N5/c1-56-33-17-16-25-44(56)42-24-8-15-32-51(42)61(56)53-34-52(58-45-26-9-2-18-36(45)37-19-3-10-27-46(37)58)54(59-47-28-11-4-20-38(47)39-21-5-12-29-48(39)59)43(35-57)55(53)60-49-30-13-6-22-40(49)41-23-7-14-31-50(41)60/h2-34,44H,1H3.
What are the key properties of 3-(9a-methyl-4aH-carbazol-9-yl)-2,5,6-tri(carbazol-9-yl)benzonitrile?
3-(9a-methyl-4aH-carbazol-9-yl)-2,5,6-tri(carbazol-9-yl)benzonitrile has a molecular weight of 779.95 g/mol, XLogP of 13.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9a-methyl-4aH-carbazol-9-yl)-2,5,6-tri(carbazol-9-yl)benzonitrile is sourced from PubChem (CID 146520505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).