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

C84H60ClFN10O2 — CID 159997772

IUPAC4,5-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
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc4c(c3)-c3ccccc3C(=O)C4=O)cc2)cc1.Cl.F.[C-]#[N+]c1cc(N)c(N)cc1C#N.[C-]#[N+]c1cc2nc3c4ccc(-c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)cc5)cc4c4ccccc4c3nc2cc1C#N
InChIInChI=1S/C42H27N5.C34H25NO2.C8H6N4.ClH.FH/c1-26-8-15-31(16-9-26)47(32-17-10-27(2)11-18-32)33-19-12-28(13-20-33)29-14-21-36-37(22-29)34-6-4-5-7-35(34)41-42(36)46-40-24-38(44-3)30(25-43)23-39(40)45-41;1-22-7-14-26(15-8-22)35(27-16-9-23(2)10-17-27)28-18-11-24(12-19-28)25-13-20-31-32(21-25)29-5-3-4-6-30(29)33(36)34(31)37;1-12-8-3-7(11)6(10)2-5(8)4-9;;/h4-24H,1-2H3;3-21H,1-2H3;2-3H,10-11H2;2*1H
InChIKeyUAWGJFXSSDJCHI-UHFFFAOYSA-N
MW1295.92 g/mol
LogP21.60
Rot. Bonds8

About 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

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 (PubChem CID 159997772) has the molecular formula C84H60ClFN10O2 and a molecular weight of 1295.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,5-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
PubChem CID159997772
Molecular FormulaC84H60ClFN10O2
Molecular Weight1295.92 g/mol
Exact Mass1294.46
IUPAC Name4,5-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
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc4c(c3)-c3ccccc3C(=O)C4=O)cc2)cc1.Cl.F.[C-]#[N+]c1cc(N)c(N)cc1C#N.[C-]#[N+]c1cc2nc3c4ccc(-c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)cc5)cc4c4ccccc4c3nc2cc1C#N
InChIInChI=1S/C42H27N5.C34H25NO2.C8H6N4.ClH.FH/c1-26-8-15-31(16-9-26)47(32-17-10-27(2)11-18-32)33-19-12-28(13-20-33)29-14-21-36-37(22-29)34-6-4-5-7-35(34)41-42(36)46-40-24-38(44-3)30(25-43)23-39(40)45-41;1-22-7-14-26(15-8-22)35(27-16-9-23(2)10-17-27)28-18-11-24(12-19-28)25-13-20-31-32(21-25)29-5-3-4-6-30(29)33(36)34(31)37;1-12-8-3-7(11)6(10)2-5(8)4-9;;/h4-24H,1-2H3;3-21H,1-2H3;2-3H,10-11H2;2*1H
InChIKeyUAWGJFXSSDJCHI-UHFFFAOYSA-N
XLogP21.60
TPSA174.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001295.92
LogP ≤ 521.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenanthro[9,10-b]quinoxaline-11,12-dicarbonitrile
CID 146221726
3,6-diisocyano-11,12-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxaline-2,7-dicarbonitrile
CID 170655596
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-(N-[6-(N-(2-isocyano-4-phenylphenyl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile
CID 123596367
4-isocyano-2-[(Z)-2-(4-methylphenyl)ethenyl]-5-[(Z)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 157105695
2-[18-(2-isocyanophenyl)-10,10-dimethyl-14-oxo-7-(N-phenylanilino)-21-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-16-yl]benzonitrile
CID 164758672
2-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile;9-[2-[4-[3,6-bis(4-methylphenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-isocyanophenyl)phenyl]-3,6-bis(4-methylphenyl)carbazole;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 157125901
copper(1+);4-(3,4-diaminophenyl)benzene-1,2-diamine;5,6-dibromoacenaphthylene-1,2-dione;3,4-dibromo-9-(3,4-dibromoacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline;9-(3,4-diisocyanoacenaphthyleno[1,2-b]quinoxalin-9-yl)acenaphthyleno[1,2-b]quinoxaline-3,4-dicarbonitrile;cyanide
CID 158879351
2,3-bis[4-(N-phenylanilino)phenyl]quinoxaline-6,7-dicarbonitrile
CID 156781139
2-[4-(N-[6-(N-[2-(2-cyanophenyl)-6-fluoro-4-(2-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-3-fluoro-5-(2-isocyanophenyl)phenyl]benzonitrile
CID 59357710
2-[3-[N-[9-(2,6-diisocyanophenyl)carbazol-3-yl]-4-[4-(4-phenylphenyl)phenyl]anilino]carbazol-9-yl]-3-isocyanobenzonitrile
CID 140810317

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc4c(c3)-c3ccccc3C(=O)C4=O)cc2)cc1.Cl.F.[C-]#[N+]c1cc(N)c(N)cc1C#N.[C-]#[N+]c1cc2nc3c4ccc(-c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)cc5)cc4c4ccccc4c3nc2cc1C#N.
What is the InChIKey of 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?
The InChIKey is UAWGJFXSSDJCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N5.C34H25NO2.C8H6N4.ClH.FH/c1-26-8-15-31(16-9-26)47(32-17-10-27(2)11-18-32)33-19-12-28(13-20-33)29-14-21-36-37(22-29)34-6-4-5-7-35(34)41-42(36)46-40-24-38(44-3)30(25-43)23-39(40)45-41;1-22-7-14-26(15-8-22)35(27-16-9-23(2)10-17-27)28-18-11-24(12-19-28)25-13-20-31-32(21-25)29-5-3-4-6-30(29)33(36)34(31)37;1-12-8-3-7(11)6(10)2-5(8)4-9;;/h4-24H,1-2H3;3-21H,1-2H3;2-3H,10-11H2;2*1H.
What are the key properties of 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?
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 has a molecular weight of 1295.92 g/mol, XLogP of 21.60, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159997772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).