2,3-diisocyano-11,12-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-4a,14b-dihydrophenanthro[9,10-b]quinoxaline-6,7-dicarbonitrile

C64H44N8 — CID 170655610

IUPAC2,3-diisocyano-11,12-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-4a,14b-dihydrophenanthro[9,10-b]quinoxaline-6,7-dicarbonitrile
SMILES[C-]#[N+]C1=CC2c3cc(C#N)c(C#N)cc3-c3nc4cc(-c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)cc5)c(-c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)cc5)cc4nc3C2C=C1[N+]#[C-]
InChIInChI=1S/C64H44N8/c1-39-7-19-47(20-8-39)71(48-21-9-40(2)10-22-48)51-27-15-43(16-28-51)53-33-61-62(34-54(53)44-17-29-52(30-18-44)72(49-23-11-41(3)12-24-49)50-25-13-42(4)14-26-50)70-64-58-36-60(68-6)59(67-5)35-56(58)55-31-45(37-65)46(38-66)32-57(55)63(64)69-61/h7-36,56,58H,1-4H3
InChIKeyOKTZZDXKAOUBSC-UHFFFAOYSA-N
MW925.11 g/mol
LogP16.35
Rot. Bonds8

About 2,3-diisocyano-11,12-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-4a,14b-dihydrophenanthro[9,10-b]quinoxaline-6,7-dicarbonitrile

2,3-diisocyano-11,12-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-4a,14b-dihydrophenanthro[9,10-b]quinoxaline-6,7-dicarbonitrile (PubChem CID 170655610) has the molecular formula C64H44N8 and a molecular weight of 925.11 g/mol. Its IUPAC name is 2,3-diisocyano-11,12-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-4a,14b-dihydrophenanthro[9,10-b]quinoxaline-6,7-dicarbonitrile.

Molecular Properties

Compound Name2,3-diisocyano-11,12-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-4a,14b-dihydrophenanthro[9,10-b]quinoxaline-6,7-dicarbonitrile
PubChem CID170655610
Molecular FormulaC64H44N8
Molecular Weight925.11 g/mol
Exact Mass924.37
IUPAC Name2,3-diisocyano-11,12-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-4a,14b-dihydrophenanthro[9,10-b]quinoxaline-6,7-dicarbonitrile
SMILES[C-]#[N+]C1=CC2c3cc(C#N)c(C#N)cc3-c3nc4cc(-c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)cc5)c(-c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)cc5)cc4nc3C2C=C1[N+]#[C-]
InChIInChI=1S/C64H44N8/c1-39-7-19-47(20-8-39)71(48-21-9-40(2)10-22-48)51-27-15-43(16-28-51)53-33-61-62(34-54(53)44-17-29-52(30-18-44)72(49-23-11-41(3)12-24-49)50-25-13-42(4)14-26-50)70-64-58-36-60(68-6)59(67-5)35-56(58)55-31-45(37-65)46(38-66)32-57(55)63(64)69-61/h7-36,56,58H,1-4H3
InChIKeyOKTZZDXKAOUBSC-UHFFFAOYSA-N
XLogP16.35
TPSA88.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.11
LogP ≤ 516.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,6-diisocyano-11,12-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxaline-2,7-dicarbonitrile
CID 170655596
2,3-bis[4-(N-phenylanilino)phenyl]quinoxaline-6,7-dicarbonitrile
CID 156781139
2-(aziridin-2-yl)-7-(4-methyl-N-(4-methylphenyl)anilino)quinoline-3-carbonitrile
CID 163570453
3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenanthro[9,10-b]quinoxaline-11,12-dicarbonitrile
CID 146221726
5,12,18-tris(4-methylphenyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarbonitrile
CID 168897078
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-isocyano-2-[(Z)-2-(4-methylphenyl)ethenyl]-5-[(Z)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]ethenyl]benzonitrile
CID 157105695
2-(N-ethyl-4-methylanilino)-4-methylbenzonitrile
CID 63512162
4-methyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)aniline
CID 159454269
5-isocyano-7-[(Z)-2-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]ethenyl]-3-[(Z)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]naphthalene-1-carbonitrile
CID 59962869
1,2-diisocyano-4,5-bis(4-methylphenyl)benzene
CID 178078248
4-[N-[6-(N-[2,4-difluoro-5-(3-methylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-5-(3-methylphenyl)anilino]benzonitrile;4-[N-[6-(N-[2,4-difluoro-5-(4-methylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-5-(4-methylphenyl)anilino]benzonitrile
CID 159799525

Frequently Asked Questions

What is the IUPAC name of 2,3-diisocyano-11,12-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-4a,14b-dihydrophenanthro[9,10-b]quinoxaline-6,7-dicarbonitrile?
The IUPAC name of 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) is 2,3-diisocyano-11,12-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-4a,14b-dihydrophenanthro[9,10-b]quinoxaline-6,7-dicarbonitrile.
What is the SMILES notation for 2,3-diisocyano-11,12-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-4a,14b-dihydrophenanthro[9,10-b]quinoxaline-6,7-dicarbonitrile?
The canonical SMILES for 2,3-diisocyano-11,12-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-4a,14b-dihydrophenanthro[9,10-b]quinoxaline-6,7-dicarbonitrile is [C-]#[N+]C1=CC2c3cc(C#N)c(C#N)cc3-c3nc4cc(-c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)cc5)c(-c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)cc5)cc4nc3C2C=C1[N+]#[C-].
What is the InChIKey of 2,3-diisocyano-11,12-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-4a,14b-dihydrophenanthro[9,10-b]quinoxaline-6,7-dicarbonitrile?
The InChIKey is OKTZZDXKAOUBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44N8/c1-39-7-19-47(20-8-39)71(48-21-9-40(2)10-22-48)51-27-15-43(16-28-51)53-33-61-62(34-54(53)44-17-29-52(30-18-44)72(49-23-11-41(3)12-24-49)50-25-13-42(4)14-26-50)70-64-58-36-60(68-6)59(67-5)35-56(58)55-31-45(37-65)46(38-66)32-57(55)63(64)69-61/h7-36,56,58H,1-4H3.
What are the key properties of 2,3-diisocyano-11,12-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-4a,14b-dihydrophenanthro[9,10-b]quinoxaline-6,7-dicarbonitrile?
2,3-diisocyano-11,12-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-4a,14b-dihydrophenanthro[9,10-b]quinoxaline-6,7-dicarbonitrile has a molecular weight of 925.11 g/mol, XLogP of 16.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diisocyano-11,12-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-4a,14b-dihydrophenanthro[9,10-b]quinoxaline-6,7-dicarbonitrile is sourced from PubChem (CID 170655610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).