2-[2-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,4-dicarbonitrile

C46H31N5 — CID 126492630

IUPAC2-[2-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,4-dicarbonitrile
SMILESCC1(C)c2ccccc2N(c2cc(-c3ccccc3-c3cc(C#N)ccc3C#N)cc(-n3c4ccccc4c4cnccc43)c2)c2ccccc21
InChIInChI=1S/C46H31N5/c1-46(2)40-14-6-9-17-44(40)51(45-18-10-7-15-41(45)46)34-25-32(35-11-3-4-12-36(35)38-23-30(27-47)19-20-31(38)28-48)24-33(26-34)50-42-16-8-5-13-37(42)39-29-49-22-21-43(39)50/h3-26,29H,1-2H3
InChIKeyHAEQEPYUEFBNHM-UHFFFAOYSA-N
MW653.79 g/mol
LogP11.37
Rot. Bonds4

About 2-[2-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,4-dicarbonitrile

2-[2-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,4-dicarbonitrile (PubChem CID 126492630) has the molecular formula C46H31N5 and a molecular weight of 653.79 g/mol. Its IUPAC name is 2-[2-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-[2-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,4-dicarbonitrile
PubChem CID126492630
Molecular FormulaC46H31N5
Molecular Weight653.79 g/mol
Exact Mass653.26
IUPAC Name2-[2-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,4-dicarbonitrile
SMILESCC1(C)c2ccccc2N(c2cc(-c3ccccc3-c3cc(C#N)ccc3C#N)cc(-n3c4ccccc4c4cnccc43)c2)c2ccccc21
InChIInChI=1S/C46H31N5/c1-46(2)40-14-6-9-17-44(40)51(45-18-10-7-15-41(45)46)34-25-32(35-11-3-4-12-36(35)38-23-30(27-47)19-20-31(38)28-48)24-33(26-34)50-42-16-8-5-13-37(42)39-29-49-22-21-43(39)50/h3-26,29H,1-2H3
InChIKeyHAEQEPYUEFBNHM-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

4-[3-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,3-dicarbonitrile
CID 126496702
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
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
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
9-[3-[2-(4-cyano-3-pyridinyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 146542671
10-[3,5-di(carbazol-9-yl)phenyl]-9,9-dimethylacridine
CID 58609318
2-(2-carbazol-9-ylphenyl)-4-(9,9-dimethyl-10-phenylacridin-2-yl)benzonitrile
CID 167401892
9-[2-[2-(4-cyano-3-pyridinyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 146542601
7'-isocyano-10-(3-pyrido[4,3-b]indol-5-ylphenyl)spiro[acridine-9,9'-fluorene]-2'-carbonitrile
CID 140761302
3-(3-carbazol-9-yl-5-cyanophenyl)-4-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)benzonitrile
CID 129299851

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,4-dicarbonitrile?
The IUPAC name of 2-[2-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,4-dicarbonitrile (CID 126492630) is 2-[2-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2-[2-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,4-dicarbonitrile?
The canonical SMILES for 2-[2-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,4-dicarbonitrile is CC1(C)c2ccccc2N(c2cc(-c3ccccc3-c3cc(C#N)ccc3C#N)cc(-n3c4ccccc4c4cnccc43)c2)c2ccccc21.
What is the InChIKey of 2-[2-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,4-dicarbonitrile?
The InChIKey is HAEQEPYUEFBNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N5/c1-46(2)40-14-6-9-17-44(40)51(45-18-10-7-15-41(45)46)34-25-32(35-11-3-4-12-36(35)38-23-30(27-47)19-20-31(38)28-48)24-33(26-34)50-42-16-8-5-13-37(42)39-29-49-22-21-43(39)50/h3-26,29H,1-2H3.
What are the key properties of 2-[2-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,4-dicarbonitrile?
2-[2-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,4-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 2-[2-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,4-dicarbonitrile is sourced from PubChem (CID 126492630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).