4-(N-[3-(9,9-dimethylacridin-10-yl)-5-(10-phenylphenazin-5-yl)phenyl]-4-isocyanoanilino)benzonitrile

C53H38N6 — CID 161129208

IUPAC4-(N-[3-(9,9-dimethylacridin-10-yl)-5-(10-phenylphenazin-5-yl)phenyl]-4-isocyanoanilino)benzonitrile
SMILES[C-]#[N+]c1ccc(N(c2ccc(C#N)cc2)c2cc(N3c4ccccc4N(c4ccccc4)c4ccccc43)cc(N3c4ccccc4C(C)(C)c4ccccc43)c2)cc1
InChIInChI=1S/C53H38N6/c1-53(2)45-17-7-9-19-47(45)58(48-20-10-8-18-46(48)53)43-33-42(56(40-29-25-37(36-54)26-30-40)41-31-27-38(55-3)28-32-41)34-44(35-43)59-51-23-13-11-21-49(51)57(39-15-5-4-6-16-39)50-22-12-14-24-52(50)59/h4-35H,1-2H3
InChIKeyZAKDRZAYMRHPOJ-UHFFFAOYSA-N
MW758.93 g/mol
LogP14.94
Rot. Bonds6

About 4-(N-[3-(9,9-dimethylacridin-10-yl)-5-(10-phenylphenazin-5-yl)phenyl]-4-isocyanoanilino)benzonitrile

4-(N-[3-(9,9-dimethylacridin-10-yl)-5-(10-phenylphenazin-5-yl)phenyl]-4-isocyanoanilino)benzonitrile (PubChem CID 161129208) has the molecular formula C53H38N6 and a molecular weight of 758.93 g/mol. Its IUPAC name is 4-(N-[3-(9,9-dimethylacridin-10-yl)-5-(10-phenylphenazin-5-yl)phenyl]-4-isocyanoanilino)benzonitrile.

Molecular Properties

Compound Name4-(N-[3-(9,9-dimethylacridin-10-yl)-5-(10-phenylphenazin-5-yl)phenyl]-4-isocyanoanilino)benzonitrile
PubChem CID161129208
Molecular FormulaC53H38N6
Molecular Weight758.93 g/mol
Exact Mass758.32
IUPAC Name4-(N-[3-(9,9-dimethylacridin-10-yl)-5-(10-phenylphenazin-5-yl)phenyl]-4-isocyanoanilino)benzonitrile
SMILES[C-]#[N+]c1ccc(N(c2ccc(C#N)cc2)c2cc(N3c4ccccc4N(c4ccccc4)c4ccccc43)cc(N3c4ccccc4C(C)(C)c4ccccc43)c2)cc1
InChIInChI=1S/C53H38N6/c1-53(2)45-17-7-9-19-47(45)58(48-20-10-8-18-46(48)53)43-33-42(56(40-29-25-37(36-54)26-30-40)41-31-27-38(55-3)28-32-41)34-44(35-43)59-51-23-13-11-21-49(51)57(39-15-5-4-6-16-39)50-22-12-14-24-52(50)59/h4-35H,1-2H3
InChIKeyZAKDRZAYMRHPOJ-UHFFFAOYSA-N
XLogP14.94
TPSA41.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.93
LogP ≤ 514.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-[(9,9-dimethylfluoren-2-yl)-[7-[(E)-2-[4-[(E)-2-[7-(N-(9,9-dimethylfluoren-2-yl)-4-isocyanoanilino)-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]amino]benzonitrile
CID 59245949
2-[4-(N-(3,5-diphenylphenyl)anilino)phenyl]-7'-isocyano-10-phenylspiro[acridine-9,9'-fluorene]-2'-carbonitrile
CID 140827092
4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-2,5-diphenylphenyl]benzonitrile
CID 155298681
4-(9,9-dimethyl-10-phenylacridin-3-yl)-N,N-diphenylaniline
CID 121258967
4-(N-[12-(N-(4-isocyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile
CID 58050641
4-(N-[5-(N-(4-isocyanophenyl)anilino)-7,7-dimethylbenzo[g]fluoren-9-yl]anilino)benzonitrile
CID 140722420
4-[(9,9-diphenylfluoren-2-yl)-[6-(N-(9,9-diphenylfluoren-2-yl)-4-isocyanoanilino)-9-phenylcarbazol-3-yl]amino]benzonitrile
CID 123836837
4-(N-[2-(N-(4-isocyanophenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-4-phenylanilino)benzonitrile
CID 140926370
4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile
CID 169061616
4-(4-cyano-N-[2-(4-isocyano-N-(4-isocyanophenyl)anilino)-4,7,11,11,12,12-hexamethylindeno[2,1-a]fluoren-9-yl]anilino)benzonitrile
CID 58232288
4-(N-(13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)anilino)benzonitrile
CID 70885552
4-(N-[3-(4-cyano-N-(4-cyanophenyl)anilino)-5-phenylbenzo[b]carbazol-8-yl]-4-isocyanoanilino)benzonitrile
CID 156626050

Frequently Asked Questions

What is the IUPAC name of 4-(N-[3-(9,9-dimethylacridin-10-yl)-5-(10-phenylphenazin-5-yl)phenyl]-4-isocyanoanilino)benzonitrile?
The IUPAC name of 4-(N-[3-(9,9-dimethylacridin-10-yl)-5-(10-phenylphenazin-5-yl)phenyl]-4-isocyanoanilino)benzonitrile (CID 161129208) is 4-(N-[3-(9,9-dimethylacridin-10-yl)-5-(10-phenylphenazin-5-yl)phenyl]-4-isocyanoanilino)benzonitrile.
What is the SMILES notation for 4-(N-[3-(9,9-dimethylacridin-10-yl)-5-(10-phenylphenazin-5-yl)phenyl]-4-isocyanoanilino)benzonitrile?
The canonical SMILES for 4-(N-[3-(9,9-dimethylacridin-10-yl)-5-(10-phenylphenazin-5-yl)phenyl]-4-isocyanoanilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccc(C#N)cc2)c2cc(N3c4ccccc4N(c4ccccc4)c4ccccc43)cc(N3c4ccccc4C(C)(C)c4ccccc43)c2)cc1.
What is the InChIKey of 4-(N-[3-(9,9-dimethylacridin-10-yl)-5-(10-phenylphenazin-5-yl)phenyl]-4-isocyanoanilino)benzonitrile?
The InChIKey is ZAKDRZAYMRHPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38N6/c1-53(2)45-17-7-9-19-47(45)58(48-20-10-8-18-46(48)53)43-33-42(56(40-29-25-37(36-54)26-30-40)41-31-27-38(55-3)28-32-41)34-44(35-43)59-51-23-13-11-21-49(51)57(39-15-5-4-6-16-39)50-22-12-14-24-52(50)59/h4-35H,1-2H3.
What are the key properties of 4-(N-[3-(9,9-dimethylacridin-10-yl)-5-(10-phenylphenazin-5-yl)phenyl]-4-isocyanoanilino)benzonitrile?
4-(N-[3-(9,9-dimethylacridin-10-yl)-5-(10-phenylphenazin-5-yl)phenyl]-4-isocyanoanilino)benzonitrile has a molecular weight of 758.93 g/mol, XLogP of 14.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[3-(9,9-dimethylacridin-10-yl)-5-(10-phenylphenazin-5-yl)phenyl]-4-isocyanoanilino)benzonitrile is sourced from PubChem (CID 161129208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).