4-[3-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,3-dicarbonitrile

C46H31N5 — CID 126496702

IUPAC4-[3-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,3-dicarbonitrile
SMILESCC1(C)c2ccccc2N(c2cc(-c3cccc(-c4ccc(C#N)cc4C#N)c3)cc(-n3c4ccccc4c4cnccc43)c2)c2ccccc21
InChIInChI=1S/C46H31N5/c1-46(2)40-13-4-7-16-44(40)51(45-17-8-5-14-41(45)46)36-25-33(31-10-9-11-32(23-31)37-19-18-30(27-47)22-34(37)28-48)24-35(26-36)50-42-15-6-3-12-38(42)39-29-49-21-20-43(39)50/h3-26,29H,1-2H3
InChIKeyRVLBYWOVGASIGU-UHFFFAOYSA-N
MW653.79 g/mol
LogP11.37
Rot. Bonds4

About 4-[3-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,3-dicarbonitrile

4-[3-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,3-dicarbonitrile (PubChem CID 126496702) has the molecular formula C46H31N5 and a molecular weight of 653.79 g/mol. Its IUPAC name is 4-[3-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-[3-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,3-dicarbonitrile
PubChem CID126496702
Molecular FormulaC46H31N5
Molecular Weight653.79 g/mol
Exact Mass653.26
IUPAC Name4-[3-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,3-dicarbonitrile
SMILESCC1(C)c2ccccc2N(c2cc(-c3cccc(-c4ccc(C#N)cc4C#N)c3)cc(-n3c4ccccc4c4cnccc43)c2)c2ccccc21
InChIInChI=1S/C46H31N5/c1-46(2)40-13-4-7-16-44(40)51(45-17-8-5-14-41(45)46)36-25-33(31-10-9-11-32(23-31)37-19-18-30(27-47)22-34(37)28-48)24-35(26-36)50-42-15-6-3-12-38(42)39-29-49-21-20-43(39)50/h3-26,29H,1-2H3
InChIKeyRVLBYWOVGASIGU-UHFFFAOYSA-N
XLogP11.37
TPSA68.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,4-dicarbonitrile
CID 126492630
7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 171422076
3-[2-[3-carbazol-9-yl-5-(9,9-dimethylacridin-10-yl)phenyl]phenyl]benzonitrile
CID 126496772
2-(3-pyrido[4,3-b]indol-5-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)benzene-1,3-dicarbonitrile
CID 126496644
10-[3-[2-(3,4-diisocyanophenyl)phenyl]-5-pyrido[4,3-b]indol-5-ylphenyl]-9,9-dimethylacridine;2-[2-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,3-dicarbonitrile;2-[2-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,4-dicarbonitrile;3-[2-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]-5-isocyanobenzonitrile
CID 161425675
5-[2-[3-carbazol-9-yl-5-(9,9-dimethylacridin-10-yl)phenyl]phenyl]benzene-1,2,4-tricarbonitrile
CID 126496704
4-[9-[3-[3-[3-[3-(2,4-dicyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 166900277
9-[3-carbazol-9-yl-5-(2,4-dicyanophenyl)phenyl]carbazole-3,6-dicarbonitrile
CID 121312407
10-[3,5-bis(4-carbazol-9-ylphenyl)phenyl]-9,9-dimethylacridine;9-[3-carbazol-9-yl-5-(4-carbazol-9-ylphenyl)phenyl]carbazole;10-[3,5-di(carbazol-9-yl)phenyl]-9,9-dimethylacridine;9-[4-(3,5-diphenylphenyl)phenyl]carbazole
CID 160816832
7'-isocyano-10-(3-pyrido[4,3-b]indol-5-ylphenyl)spiro[acridine-9,9'-fluorene]-2'-carbonitrile
CID 140761302
10-[3,5-di(carbazol-9-yl)phenyl]-9,9-dimethylacridine
CID 58609318
3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzonitrile
CID 129225677

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 4-[3-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,3-dicarbonitrile (CID 126496702) is 4-[3-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-[3-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 4-[3-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,3-dicarbonitrile is CC1(C)c2ccccc2N(c2cc(-c3cccc(-c4ccc(C#N)cc4C#N)c3)cc(-n3c4ccccc4c4cnccc43)c2)c2ccccc21.
What is the InChIKey of 4-[3-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,3-dicarbonitrile?
The InChIKey is RVLBYWOVGASIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N5/c1-46(2)40-13-4-7-16-44(40)51(45-17-8-5-14-41(45)46)36-25-33(31-10-9-11-32(23-31)37-19-18-30(27-47)22-34(37)28-48)24-35(26-36)50-42-15-6-3-12-38(42)39-29-49-21-20-43(39)50/h3-26,29H,1-2H3.
What are the key properties of 4-[3-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,3-dicarbonitrile?
4-[3-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 653.79 g/mol, XLogP of 11.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 126496702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).