3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenanthro[9,10-b]quinoxaline-11,12-dicarbonitrile

C42H27N5 — CID 146221726

IUPAC3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenanthro[9,10-b]quinoxaline-11,12-dicarbonitrile
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc4c(c3)c3ccccc3c3nc5cc(C#N)c(C#N)cc5nc43)cc2)cc1
InChIInChI=1S/C42H27N5/c1-26-7-14-32(15-8-26)47(33-16-9-27(2)10-17-33)34-18-11-28(12-19-34)29-13-20-37-38(21-29)35-5-3-4-6-36(35)41-42(37)46-40-23-31(25-44)30(24-43)22-39(40)45-41/h3-23H,1-2H3
InChIKeyLYNYATISSISNFA-UHFFFAOYSA-N
MW601.71 g/mol
LogP10.59
Rot. Bonds4

About 3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenanthro[9,10-b]quinoxaline-11,12-dicarbonitrile

3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenanthro[9,10-b]quinoxaline-11,12-dicarbonitrile (PubChem CID 146221726) has the molecular formula C42H27N5 and a molecular weight of 601.71 g/mol. Its IUPAC name is 3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenanthro[9,10-b]quinoxaline-11,12-dicarbonitrile.

Molecular Properties

Compound Name3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenanthro[9,10-b]quinoxaline-11,12-dicarbonitrile
PubChem CID146221726
Molecular FormulaC42H27N5
Molecular Weight601.71 g/mol
Exact Mass601.23
IUPAC Name3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenanthro[9,10-b]quinoxaline-11,12-dicarbonitrile
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc4c(c3)c3ccccc3c3nc5cc(C#N)c(C#N)cc5nc43)cc2)cc1
InChIInChI=1S/C42H27N5/c1-26-7-14-32(15-8-26)47(33-16-9-27(2)10-17-33)34-18-11-28(12-19-34)29-13-20-37-38(21-29)35-5-3-4-6-36(35)41-42(37)46-40-23-31(25-44)30(24-43)22-39(40)45-41/h3-23H,1-2H3
InChIKeyLYNYATISSISNFA-UHFFFAOYSA-N
XLogP10.59
TPSA76.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.71
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4,5-diamino-2-isocyanobenzonitrile;11-isocyano-6-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenanthro[9,10-b]quinoxaline-12-carbonitrile;3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenanthrene-9,10-dione;hydrochloride;hydrofluoride
CID 159997772
4-[26,44-bis[4-(N-phenylanilino)phenyl]-3,18,21,36,39,54-hexazatridecacyclo[36.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.040,53.041,46.047,52]tetrapentaconta-1(54),2,4(17),5(10),6,8,11,13,15,18,20,22(35),23(28),24,26,29,31,33,36,38,40(53),41(46),42,44,47,49,51-heptacosaen-8-yl]-N,N-diphenylaniline
CID 102314208
4-methyl-N-(4-methylphenyl)-N-[4-[(E)-2-(4-triphenylen-2-ylphenyl)ethenyl]phenyl]aniline
CID 89314584
2,3-bis[4-(N-phenylanilino)phenyl]quinoxaline-6,7-dicarbonitrile
CID 156781139
3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(31),2,4(9),5,7,10,12(32),13,15,17,19(24),20,22,25,27,29-hexadecaene-6,7,21,22-tetracarbonitrile
CID 89057623
5-N,5-N,18-N,18-N-tetrakis(4-methylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine
CID 89010641
2-N,6-N-bis(4-methylphenyl)-2-N,6-N-diphenyltriphenylene-2,6-diamine
CID 20733869
4-methyl-N-(4-phenanthren-3-ylphenyl)-N-(4-phenylphenyl)aniline
CID 118122906
3,6-diisocyano-11,12-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxaline-2,7-dicarbonitrile
CID 170655596
2-N,7-N-bis(4-methylphenyl)-2-N,7-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]phenanthrene-2,7-diamine
CID 59754908
ethane;methane;2-(4-methylphenyl)triphenylene
CID 144703361
4-[4-(4-dibenzofuran-2-yl-N-(4-dibenzofuran-2-ylphenyl)anilino)phenyl]benzene-1,2-dicarbonitrile
CID 169061488

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenanthro[9,10-b]quinoxaline-11,12-dicarbonitrile?
The IUPAC name of 3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenanthro[9,10-b]quinoxaline-11,12-dicarbonitrile (CID 146221726) is 3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenanthro[9,10-b]quinoxaline-11,12-dicarbonitrile.
What is the SMILES notation for 3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenanthro[9,10-b]quinoxaline-11,12-dicarbonitrile?
The canonical SMILES for 3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenanthro[9,10-b]quinoxaline-11,12-dicarbonitrile is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc4c(c3)c3ccccc3c3nc5cc(C#N)c(C#N)cc5nc43)cc2)cc1.
What is the InChIKey of 3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenanthro[9,10-b]quinoxaline-11,12-dicarbonitrile?
The InChIKey is LYNYATISSISNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N5/c1-26-7-14-32(15-8-26)47(33-16-9-27(2)10-17-33)34-18-11-28(12-19-34)29-13-20-37-38(21-29)35-5-3-4-6-36(35)41-42(37)46-40-23-31(25-44)30(24-43)22-39(40)45-41/h3-23H,1-2H3.
What are the key properties of 3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenanthro[9,10-b]quinoxaline-11,12-dicarbonitrile?
3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenanthro[9,10-b]quinoxaline-11,12-dicarbonitrile has a molecular weight of 601.71 g/mol, XLogP of 10.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenanthro[9,10-b]quinoxaline-11,12-dicarbonitrile is sourced from PubChem (CID 146221726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).