3,6-diisocyano-11,12-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxaline-2,7-dicarbonitrile

C60H34N8 — CID 170655596

IUPAC3,6-diisocyano-11,12-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxaline-2,7-dicarbonitrile
SMILES[C-]#[N+]c1cc2c3cc([N+]#[C-])c(C#N)cc3c3nc4cc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4nc3c2cc1C#N
InChIInChI=1S/C60H34N8/c1-63-55-35-51-52-36-56(64-2)42(38-62)32-54(52)60-59(53(51)31-41(55)37-61)65-57-33-49(39-23-27-47(28-24-39)67(43-15-7-3-8-16-43)44-17-9-4-10-18-44)50(34-58(57)66-60)40-25-29-48(30-26-40)68(45-19-11-5-12-20-45)46-21-13-6-14-22-46/h3-36H
InChIKeyYKRBWFJQRMQPIL-UHFFFAOYSA-N
MW866.99 g/mol
LogP16.21
Rot. Bonds8

About 3,6-diisocyano-11,12-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxaline-2,7-dicarbonitrile

3,6-diisocyano-11,12-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxaline-2,7-dicarbonitrile (PubChem CID 170655596) has the molecular formula C60H34N8 and a molecular weight of 866.99 g/mol. Its IUPAC name is 3,6-diisocyano-11,12-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxaline-2,7-dicarbonitrile.

Molecular Properties

Compound Name3,6-diisocyano-11,12-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxaline-2,7-dicarbonitrile
PubChem CID170655596
Molecular FormulaC60H34N8
Molecular Weight866.99 g/mol
Exact Mass866.29
IUPAC Name3,6-diisocyano-11,12-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxaline-2,7-dicarbonitrile
SMILES[C-]#[N+]c1cc2c3cc([N+]#[C-])c(C#N)cc3c3nc4cc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4nc3c2cc1C#N
InChIInChI=1S/C60H34N8/c1-63-55-35-51-52-36-56(64-2)42(38-62)32-54(52)60-59(53(51)31-41(55)37-61)65-57-33-49(39-23-27-47(28-24-39)67(43-15-7-3-8-16-43)44-17-9-4-10-18-44)50(34-58(57)66-60)40-25-29-48(30-26-40)68(45-19-11-5-12-20-45)46-21-13-6-14-22-46/h3-36H
InChIKeyYKRBWFJQRMQPIL-UHFFFAOYSA-N
XLogP16.21
TPSA88.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.99
LogP ≤ 516.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

9,20-bis[4-(N-phenylanilino)phenyl]hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene-14,15-dicarbonitrile
CID 59805341
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
2,3-bis[4-(N-phenylanilino)phenyl]quinoxaline-6,7-dicarbonitrile
CID 156781139
3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenanthro[9,10-b]quinoxaline-11,12-dicarbonitrile
CID 146221726
2-[4-(N-phenylanilino)phenyl]benzonitrile
CID 53473408
2-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-4-isocyanobenzonitrile
CID 140779678
2-(N-[6-(N-(2-isocyano-4-phenylphenyl)anilino)pyren-1-yl]anilino)-5-phenylbenzonitrile
CID 123596367
5-isocyano-3-[(Z)-2-[4-(N-phenylanilino)phenyl]ethenyl]naphthalene-1-carbonitrile
CID 159867701
4-isocyano-2-[(Z)-2-(4-methylphenyl)ethenyl]-5-[(Z)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 157105695
11,16-diisocyano-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,17-tetracarbonitrile
CID 123303930
5-isocyano-10-[2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]-9-[2-(4-methylphenyl)ethenyl]anthracene-1-carbonitrile
CID 59055950
2,3-diisocyano-11,12-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-4a,14b-dihydrophenanthro[9,10-b]quinoxaline-6,7-dicarbonitrile
CID 170655610

Frequently Asked Questions

What is the IUPAC name of 3,6-diisocyano-11,12-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxaline-2,7-dicarbonitrile?
The IUPAC name of 3,6-diisocyano-11,12-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxaline-2,7-dicarbonitrile (CID 170655596) is 3,6-diisocyano-11,12-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxaline-2,7-dicarbonitrile.
What is the SMILES notation for 3,6-diisocyano-11,12-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxaline-2,7-dicarbonitrile?
The canonical SMILES for 3,6-diisocyano-11,12-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxaline-2,7-dicarbonitrile is [C-]#[N+]c1cc2c3cc([N+]#[C-])c(C#N)cc3c3nc4cc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4nc3c2cc1C#N.
What is the InChIKey of 3,6-diisocyano-11,12-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxaline-2,7-dicarbonitrile?
The InChIKey is YKRBWFJQRMQPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H34N8/c1-63-55-35-51-52-36-56(64-2)42(38-62)32-54(52)60-59(53(51)31-41(55)37-61)65-57-33-49(39-23-27-47(28-24-39)67(43-15-7-3-8-16-43)44-17-9-4-10-18-44)50(34-58(57)66-60)40-25-29-48(30-26-40)68(45-19-11-5-12-20-45)46-21-13-6-14-22-46/h3-36H.
What are the key properties of 3,6-diisocyano-11,12-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxaline-2,7-dicarbonitrile?
3,6-diisocyano-11,12-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxaline-2,7-dicarbonitrile has a molecular weight of 866.99 g/mol, XLogP of 16.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diisocyano-11,12-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxaline-2,7-dicarbonitrile is sourced from PubChem (CID 170655596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).