4-(N-[5-(4-cyano-N-(3-trimethylgermylphenyl)anilino)pyren-1-yl]-4-trimethylgermylanilino)benzonitrile

C48H42Ge2N4 — CID 140887759

IUPAC4-(N-[5-(4-cyano-N-(3-trimethylgermylphenyl)anilino)pyren-1-yl]-4-trimethylgermylanilino)benzonitrile
SMILESC[Ge](C)(C)c1ccc(N(c2ccc(C#N)cc2)c2ccc3cc(N(c4ccc(C#N)cc4)c4cccc([Ge](C)(C)C)c4)c4cccc5ccc2c3c54)cc1
InChIInChI=1S/C48H42Ge2N4/c1-49(2,3)37-19-25-41(26-20-37)53(39-21-13-33(31-51)14-22-39)45-28-18-36-29-46(43-12-7-9-35-17-27-44(45)48(36)47(35)43)54(40-23-15-34(32-52)16-24-40)42-11-8-10-38(30-42)50(4,5)6/h7-30H,1-6H3
InChIKeyQMLFDDXDXLSJLU-UHFFFAOYSA-N
MW820.11 g/mol
LogP12.36
Rot. Bonds8

About 4-(N-[5-(4-cyano-N-(3-trimethylgermylphenyl)anilino)pyren-1-yl]-4-trimethylgermylanilino)benzonitrile

4-(N-[5-(4-cyano-N-(3-trimethylgermylphenyl)anilino)pyren-1-yl]-4-trimethylgermylanilino)benzonitrile (PubChem CID 140887759) has the molecular formula C48H42Ge2N4 and a molecular weight of 820.11 g/mol. Its IUPAC name is 4-(N-[5-(4-cyano-N-(3-trimethylgermylphenyl)anilino)pyren-1-yl]-4-trimethylgermylanilino)benzonitrile.

Molecular Properties

Compound Name4-(N-[5-(4-cyano-N-(3-trimethylgermylphenyl)anilino)pyren-1-yl]-4-trimethylgermylanilino)benzonitrile
PubChem CID140887759
Molecular FormulaC48H42Ge2N4
Molecular Weight820.11 g/mol
Exact Mass822.18
IUPAC Name4-(N-[5-(4-cyano-N-(3-trimethylgermylphenyl)anilino)pyren-1-yl]-4-trimethylgermylanilino)benzonitrile
SMILESC[Ge](C)(C)c1ccc(N(c2ccc(C#N)cc2)c2ccc3cc(N(c4ccc(C#N)cc4)c4cccc([Ge](C)(C)C)c4)c4cccc5ccc2c3c54)cc1
InChIInChI=1S/C48H42Ge2N4/c1-49(2,3)37-19-25-41(26-20-37)53(39-21-13-33(31-51)14-22-39)45-28-18-36-29-46(43-12-7-9-35-17-27-44(45)48(36)47(35)43)54(40-23-15-34(32-52)16-24-40)42-11-8-10-38(30-42)50(4,5)6/h7-30H,1-6H3
InChIKeyQMLFDDXDXLSJLU-UHFFFAOYSA-N
XLogP12.36
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.11
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(N-[5-(4-cyano-N-(3-trimethylgermylphenyl)anilino)pyren-1-yl]-4-trimethylgermylanilino)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[6-(4-cyano-N-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile
CID 142691769
4-[[6-(4-cyano-N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino)pyren-1-yl]-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)amino]benzonitrile
CID 118547543
4-(4-cyano-N-[4-[6-(4-cyano-N-(4-cyanophenyl)anilino)pyren-1-yl]phenyl]anilino)benzonitrile
CID 118516756
3-(N-[6-(N-phenylanilino)pyren-1-yl]-2-trimethylsilylanilino)benzonitrile
CID 89006196
4-[[4-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)naphthalen-1-yl]-naphthalen-2-ylamino]benzonitrile
CID 121419347
4-[[12-(4-cyano-N-naphthalen-2-ylanilino)-3,9-di(propan-2-yl)chrysen-6-yl]-naphthalen-2-ylamino]benzonitrile
CID 140926307
5-(N-[6-(N-(3-cyano-4-fluorophenyl)anilino)pyren-1-yl]anilino)-2-fluorobenzonitrile
CID 72534390
4-(N-[3,15-bis(4-methoxyphenyl)-8-decacyclo[18.12.2.15,9.121,25.02,16.04,14.017,33.030,34.013,36.029,35]hexatriaconta-1(32),2,4(14),5(36),6,8,10,12,15,17(33),18,20(34),21,23,25(35),26,28,30-octadecaenyl]-4-cyanoanilino)benzonitrile
CID 170381152
1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 143254467
4-[N-[6-(4-cyano-N-[2-fluoro-4,6-bis(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2-fluoro-4,6-bis(3-methylphenyl)anilino]benzonitrile
CID 89056821
1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
3-[2-(4-cyano-N-[6-(4-cyano-N-[2-(3-cyanophenyl)-4,6-difluorophenyl]anilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile
CID 88985069

Frequently Asked Questions

What is the IUPAC name of 4-(N-[5-(4-cyano-N-(3-trimethylgermylphenyl)anilino)pyren-1-yl]-4-trimethylgermylanilino)benzonitrile?
The IUPAC name of 4-(N-[5-(4-cyano-N-(3-trimethylgermylphenyl)anilino)pyren-1-yl]-4-trimethylgermylanilino)benzonitrile (CID 140887759) is 4-(N-[5-(4-cyano-N-(3-trimethylgermylphenyl)anilino)pyren-1-yl]-4-trimethylgermylanilino)benzonitrile.
What is the SMILES notation for 4-(N-[5-(4-cyano-N-(3-trimethylgermylphenyl)anilino)pyren-1-yl]-4-trimethylgermylanilino)benzonitrile?
The canonical SMILES for 4-(N-[5-(4-cyano-N-(3-trimethylgermylphenyl)anilino)pyren-1-yl]-4-trimethylgermylanilino)benzonitrile is C[Ge](C)(C)c1ccc(N(c2ccc(C#N)cc2)c2ccc3cc(N(c4ccc(C#N)cc4)c4cccc([Ge](C)(C)C)c4)c4cccc5ccc2c3c54)cc1.
What is the InChIKey of 4-(N-[5-(4-cyano-N-(3-trimethylgermylphenyl)anilino)pyren-1-yl]-4-trimethylgermylanilino)benzonitrile?
The InChIKey is QMLFDDXDXLSJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42Ge2N4/c1-49(2,3)37-19-25-41(26-20-37)53(39-21-13-33(31-51)14-22-39)45-28-18-36-29-46(43-12-7-9-35-17-27-44(45)48(36)47(35)43)54(40-23-15-34(32-52)16-24-40)42-11-8-10-38(30-42)50(4,5)6/h7-30H,1-6H3.
What are the key properties of 4-(N-[5-(4-cyano-N-(3-trimethylgermylphenyl)anilino)pyren-1-yl]-4-trimethylgermylanilino)benzonitrile?
4-(N-[5-(4-cyano-N-(3-trimethylgermylphenyl)anilino)pyren-1-yl]-4-trimethylgermylanilino)benzonitrile has a molecular weight of 820.11 g/mol, XLogP of 12.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[5-(4-cyano-N-(3-trimethylgermylphenyl)anilino)pyren-1-yl]-4-trimethylgermylanilino)benzonitrile is sourced from PubChem (CID 140887759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).