2-(3-pyrido[4,3-b]indol-5-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)benzene-1,3-dicarbonitrile

C50H29N5 — CID 126496644

IUPAC2-(3-pyrido[4,3-b]indol-5-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(C#N)c1-c1cc(N2c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc32)cc(-n2c3ccccc3c3cnccc32)c1
InChIInChI=1S/C50H29N5/c51-29-32-12-11-13-33(30-52)49(32)34-26-35(54-45-21-8-3-16-39(45)40-31-53-25-24-46(40)54)28-36(27-34)55-47-22-9-6-19-43(47)50(44-20-7-10-23-48(44)55)41-17-4-1-14-37(41)38-15-2-5-18-42(38)50/h1-28,31H
InChIKeyOEHNPQZXIDECNY-UHFFFAOYSA-N
MW699.82 g/mol
LogP11.74
Rot. Bonds3

About 2-(3-pyrido[4,3-b]indol-5-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)benzene-1,3-dicarbonitrile

2-(3-pyrido[4,3-b]indol-5-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)benzene-1,3-dicarbonitrile (PubChem CID 126496644) has the molecular formula C50H29N5 and a molecular weight of 699.82 g/mol. Its IUPAC name is 2-(3-pyrido[4,3-b]indol-5-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-(3-pyrido[4,3-b]indol-5-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)benzene-1,3-dicarbonitrile
PubChem CID126496644
Molecular FormulaC50H29N5
Molecular Weight699.82 g/mol
Exact Mass699.24
IUPAC Name2-(3-pyrido[4,3-b]indol-5-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(C#N)c1-c1cc(N2c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc32)cc(-n2c3ccccc3c3cnccc32)c1
InChIInChI=1S/C50H29N5/c51-29-32-12-11-13-33(30-52)49(32)34-26-35(54-45-21-8-3-16-39(45)40-31-53-25-24-46(40)54)28-36(27-34)55-47-22-9-6-19-43(47)50(44-20-7-10-23-48(44)55)41-17-4-1-14-37(41)38-15-2-5-18-42(38)50/h1-28,31H
InChIKeyOEHNPQZXIDECNY-UHFFFAOYSA-N
XLogP11.74
TPSA68.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.82
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-carbazol-9-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-3-isocyanobenzonitrile
CID 140767611
2-[2-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,4-dicarbonitrile
CID 126492630
4-[3-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,3-dicarbonitrile
CID 126496702
5-isocyano-4-pyrido[4,3-b]indol-5-yl-2-spiro[acridine-9,9'-fluorene]-10-ylbenzonitrile
CID 140767657
3-(3-carbazol-9-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-4,5-diisocyanobenzonitrile;4-(3-carbazol-9-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-5-isocyanobenzene-1,3-dicarbonitrile;10-(4-isocyano-3-pyrido[4,3-b]indol-5-ylphenyl)spiro[acridine-9,9'-fluorene];5-isocyano-4-pyrido[4,3-b]indol-5-yl-2-spiro[acridine-9,9'-fluorene]-10-ylbenzonitrile;3-pyrido[4,3-b]indol-5-yl-5-spiro[acridine-9,9'-fluorene]-10-ylbenzonitrile
CID 159404542
7'-isocyano-10-(3-pyrido[4,3-b]indol-5-ylphenyl)spiro[acridine-9,9'-fluorene]-2'-carbonitrile
CID 140761302
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
2-spiro[acridine-9,9'-fluorene]-10-yl-5-(4-spiro[acridine-9,9'-fluorene]-10-yl-3-pyridinyl)benzonitrile
CID 139523775
5-[2-[3-carbazol-9-yl-5-(9,9-dimethylacridin-10-yl)phenyl]phenyl]benzene-1,2,4-tricarbonitrile
CID 126496704
12'-[4-[4-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 147774420
3-[4-(3-carbazol-9-ylphenyl)phenyl]pyridine-4-carbonitrile
CID 146543439
2-(3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)benzonitrile
CID 146495047

Frequently Asked Questions

What is the IUPAC name of 2-(3-pyrido[4,3-b]indol-5-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2-(3-pyrido[4,3-b]indol-5-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)benzene-1,3-dicarbonitrile (CID 126496644) is 2-(3-pyrido[4,3-b]indol-5-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-(3-pyrido[4,3-b]indol-5-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-(3-pyrido[4,3-b]indol-5-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)benzene-1,3-dicarbonitrile is N#Cc1cccc(C#N)c1-c1cc(N2c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc32)cc(-n2c3ccccc3c3cnccc32)c1.
What is the InChIKey of 2-(3-pyrido[4,3-b]indol-5-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)benzene-1,3-dicarbonitrile?
The InChIKey is OEHNPQZXIDECNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N5/c51-29-32-12-11-13-33(30-52)49(32)34-26-35(54-45-21-8-3-16-39(45)40-31-53-25-24-46(40)54)28-36(27-34)55-47-22-9-6-19-43(47)50(44-20-7-10-23-48(44)55)41-17-4-1-14-37(41)38-15-2-5-18-42(38)50/h1-28,31H.
What are the key properties of 2-(3-pyrido[4,3-b]indol-5-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)benzene-1,3-dicarbonitrile?
2-(3-pyrido[4,3-b]indol-5-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)benzene-1,3-dicarbonitrile has a molecular weight of 699.82 g/mol, XLogP of 11.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyrido[4,3-b]indol-5-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 126496644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).