4-(N-[6-(N-pyrimidin-4-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-2-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-4-ylanilino)pyren-1-yl]anilino)benzonitrile

C125H79N15 — CID 159943835

IUPAC4-(N-[6-(N-pyrimidin-4-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-2-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-4-ylanilino)pyren-1-yl]anilino)benzonitrile
SMILESN#Cc1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccncn5)ccc5ccc2c3c54)cc1.N#Cc1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ncc6ccccc6n5)ccc5ccc2c3c54)cc1.N#Cc1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ncnc6ccccc56)ccc5ccc2c3c54)cc1
InChIInChI=1S/2C43H27N5.C39H25N5/c44-27-29-15-21-35(22-16-29)47(33-10-3-1-4-11-33)39-25-19-30-18-24-37-40(26-20-31-17-23-36(39)41(30)42(31)37)48(34-12-5-2-6-13-34)43-45-28-32-9-7-8-14-38(32)46-43;44-27-29-15-21-34(22-16-29)47(32-9-3-1-4-10-32)39-25-19-30-18-24-37-40(26-20-31-17-23-36(39)41(30)42(31)37)48(33-11-5-2-6-12-33)43-35-13-7-8-14-38(35)45-28-46-43;40-25-27-11-17-32(18-12-27)43(30-7-3-1-4-8-30)35-21-15-28-14-20-34-36(22-16-29-13-19-33(35)38(28)39(29)34)44(31-9-5-2-6-10-31)37-23-24-41-26-42-37/h2*1-26,28H;1-24,26H
InChIKeyOBFQTOKTLILIIT-UHFFFAOYSA-N
MW1791.11 g/mol
LogP32.86
Rot. Bonds18

About 4-(N-[6-(N-pyrimidin-4-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-2-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-4-ylanilino)pyren-1-yl]anilino)benzonitrile

4-(N-[6-(N-pyrimidin-4-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-2-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-4-ylanilino)pyren-1-yl]anilino)benzonitrile (PubChem CID 159943835) has the molecular formula C125H79N15 and a molecular weight of 1791.11 g/mol. Its IUPAC name is 4-(N-[6-(N-pyrimidin-4-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-2-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-4-ylanilino)pyren-1-yl]anilino)benzonitrile.

Molecular Properties

Compound Name4-(N-[6-(N-pyrimidin-4-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-2-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-4-ylanilino)pyren-1-yl]anilino)benzonitrile
PubChem CID159943835
Molecular FormulaC125H79N15
Molecular Weight1791.11 g/mol
Exact Mass1789.66
IUPAC Name4-(N-[6-(N-pyrimidin-4-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-2-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-4-ylanilino)pyren-1-yl]anilino)benzonitrile
SMILESN#Cc1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccncn5)ccc5ccc2c3c54)cc1.N#Cc1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ncc6ccccc6n5)ccc5ccc2c3c54)cc1.N#Cc1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ncnc6ccccc56)ccc5ccc2c3c54)cc1
InChIInChI=1S/2C43H27N5.C39H25N5/c44-27-29-15-21-35(22-16-29)47(33-10-3-1-4-11-33)39-25-19-30-18-24-37-40(26-20-31-17-23-36(39)41(30)42(31)37)48(34-12-5-2-6-13-34)43-45-28-32-9-7-8-14-38(32)46-43;44-27-29-15-21-34(22-16-29)47(32-9-3-1-4-10-32)39-25-19-30-18-24-37-40(26-20-31-17-23-36(39)41(30)42(31)37)48(33-11-5-2-6-12-33)43-35-13-7-8-14-38(35)45-28-46-43;40-25-27-11-17-32(18-12-27)43(30-7-3-1-4-8-30)35-21-15-28-14-20-34-36(22-16-29-13-19-33(35)38(28)39(29)34)44(31-9-5-2-6-10-31)37-23-24-41-26-42-37/h2*1-26,28H;1-24,26H
InChIKeyOBFQTOKTLILIIT-UHFFFAOYSA-N
XLogP32.86
TPSA168.15 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001791.11
LogP ≤ 532.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-(N-[6-(N-pyrimidin-4-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-2-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-4-ylanilino)pyren-1-yl]anilino)benzonitrile with MolForge

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Related Compounds

6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-6-N-phenyl-1-N-pyrazin-2-ylpyrene-1,6-diamine;6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-6-N-phenyl-1-N-pyrimidin-4-ylpyrene-1,6-diamine;6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-6-N-phenyl-1-N-quinazolin-2-ylpyrene-1,6-diamine
CID 159842642
4-[[6-(4-cyano-N-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile
CID 142691769
6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-1-N-(1,10-phenanthrolin-2-yl)-6-N-phenylpyrene-1,6-diamine;6-N-(2-fluorophenyl)-1-N-naphthalen-2-yl-6-N-phenyl-1-N-quinolin-2-ylpyrene-1,6-diamine;4-(N-[6-(N-pyridin-2-ylanilino)pyren-1-yl]anilino)benzonitrile
CID 157321813
4-[2-[6-(N-naphthalen-1-ylanilino)-3-pyridinyl]ethynyl]benzonitrile
CID 101394314
1-N,6-N-di(isoquinolin-1-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,8-N-di(isoquinolin-1-yl)-1-N,8-N-diphenylpyrene-1,8-diamine;1-N,8-N-diphenyl-1-N,8-N-di(quinolin-2-yl)pyrene-1,8-diamine;4-N,9-N-diphenyl-4-N,9-N-di(quinolin-2-yl)pyrene-4,9-diamine;ethane
CID 159936889
6-N,6-N-diphenyl-1-N,1-N-dipyridin-2-ylpyrene-1,6-diamine
CID 90756676
1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
1-N,6-N-dinaphthalen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-dipyridin-3-ylpyrene-1,6-diamine
CID 158424181
4-(4-cyano-N-[4-[6-(4-cyano-N-(4-cyanophenyl)anilino)pyren-1-yl]phenyl]anilino)benzonitrile
CID 118516756
4-[(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)-quinoxalin-5-ylamino]benzonitrile
CID 90306502
4-[(15-naphthalen-2-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)-pyridin-3-ylamino]benzonitrile
CID 90306529
1-N-(1-phenylnaphthalen-2-yl)-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine
CID 177073687

Frequently Asked Questions

What is the IUPAC name of 4-(N-[6-(N-pyrimidin-4-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-2-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-4-ylanilino)pyren-1-yl]anilino)benzonitrile?
The IUPAC name of 4-(N-[6-(N-pyrimidin-4-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-2-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-4-ylanilino)pyren-1-yl]anilino)benzonitrile (CID 159943835) is 4-(N-[6-(N-pyrimidin-4-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-2-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-4-ylanilino)pyren-1-yl]anilino)benzonitrile.
What is the SMILES notation for 4-(N-[6-(N-pyrimidin-4-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-2-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-4-ylanilino)pyren-1-yl]anilino)benzonitrile?
The canonical SMILES for 4-(N-[6-(N-pyrimidin-4-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-2-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-4-ylanilino)pyren-1-yl]anilino)benzonitrile is N#Cc1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ccncn5)ccc5ccc2c3c54)cc1.N#Cc1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ncc6ccccc6n5)ccc5ccc2c3c54)cc1.N#Cc1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5ncnc6ccccc56)ccc5ccc2c3c54)cc1.
What is the InChIKey of 4-(N-[6-(N-pyrimidin-4-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-2-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-4-ylanilino)pyren-1-yl]anilino)benzonitrile?
The InChIKey is OBFQTOKTLILIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C43H27N5.C39H25N5/c44-27-29-15-21-35(22-16-29)47(33-10-3-1-4-11-33)39-25-19-30-18-24-37-40(26-20-31-17-23-36(39)41(30)42(31)37)48(34-12-5-2-6-13-34)43-45-28-32-9-7-8-14-38(32)46-43;44-27-29-15-21-34(22-16-29)47(32-9-3-1-4-10-32)39-25-19-30-18-24-37-40(26-20-31-17-23-36(39)41(30)42(31)37)48(33-11-5-2-6-12-33)43-35-13-7-8-14-38(35)45-28-46-43;40-25-27-11-17-32(18-12-27)43(30-7-3-1-4-8-30)35-21-15-28-14-20-34-36(22-16-29-13-19-33(35)38(28)39(29)34)44(31-9-5-2-6-10-31)37-23-24-41-26-42-37/h2*1-26,28H;1-24,26H.
What are the key properties of 4-(N-[6-(N-pyrimidin-4-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-2-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-4-ylanilino)pyren-1-yl]anilino)benzonitrile?
4-(N-[6-(N-pyrimidin-4-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-2-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-4-ylanilino)pyren-1-yl]anilino)benzonitrile has a molecular weight of 1791.11 g/mol, XLogP of 32.86, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[6-(N-pyrimidin-4-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-2-ylanilino)pyren-1-yl]anilino)benzonitrile;4-(N-[6-(N-quinazolin-4-ylanilino)pyren-1-yl]anilino)benzonitrile is sourced from PubChem (CID 159943835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).