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

C64H40N4 — CID 59805341

IUPAC9,20-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
SMILESN#Cc1cc2c(cc1C#N)c1cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccccc3c1c1c3ccccc3c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21
InChIInChI=1S/C64H40N4/c65-41-45-37-59-60(38-46(45)42-66)62-40-58(44-31-35-52(36-32-44)68(49-21-9-3-10-22-49)50-23-11-4-12-24-50)54-26-14-16-28-56(54)64(62)63-55-27-15-13-25-53(55)57(39-61(59)63)43-29-33-51(34-30-43)67(47-17-5-1-6-18-47)48-19-7-2-8-20-48/h1-40H
InChIKeyNOLOZYXMTYHUGO-UHFFFAOYSA-N
MW865.05 g/mol
LogP17.47
Rot. Bonds8

About 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

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 (PubChem CID 59805341) has the molecular formula C64H40N4 and a molecular weight of 865.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9,20-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
PubChem CID59805341
Molecular FormulaC64H40N4
Molecular Weight865.05 g/mol
Exact Mass864.33
IUPAC Name9,20-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
SMILESN#Cc1cc2c(cc1C#N)c1cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccccc3c1c1c3ccccc3c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21
InChIInChI=1S/C64H40N4/c65-41-45-37-59-60(38-46(45)42-66)62-40-58(44-31-35-52(36-32-44)68(49-21-9-3-10-22-49)50-23-11-4-12-24-50)54-26-14-16-28-56(54)64(62)63-55-27-15-13-25-53(55)57(39-61(59)63)43-29-33-51(34-30-43)67(47-17-5-1-6-18-47)48-19-7-2-8-20-48/h1-40H
InChIKeyNOLOZYXMTYHUGO-UHFFFAOYSA-N
XLogP17.47
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.05
LogP ≤ 517.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[4-(N-phenylanilino)phenyl]benzonitrile
CID 53473408
9,20-bis(N-naphthalen-2-ylanilino)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 59805359
2,3-bis[4-(N-phenylanilino)phenyl]quinoxaline-6,7-dicarbonitrile
CID 156781139
3,6-diisocyano-11,12-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxaline-2,7-dicarbonitrile
CID 170655596
N-(4-phenanthren-9-ylphenyl)-N-phenyltriphenylen-2-amine
CID 155304063
4-[4,5-diphenyl-2-[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline
CID 58943769
2-[3-(2-cyanophenyl)-2-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]benzonitrile
CID 122435878
2-(N-(4-fluoranthen-3-ylphenyl)anilino)benzonitrile
CID 118410708
N,N-diphenyl-4-[12-[4-(N-phenylanilino)phenyl]-3,9-bis(trimethylsilyl)chrysen-6-yl]aniline
CID 58879315
N-[4-[3-tert-butyl-12-[4-(N-(4-phenylphenyl)anilino)phenyl]chrysen-6-yl]phenyl]-N,4-diphenylaniline
CID 59413670
5-[3-cyano-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]benzonitrile
CID 101239718
N,N-diphenyl-4-[4-[3,6,7-tris[4-[4-(N-phenylanilino)phenyl]phenyl]biphenylen-2-yl]phenyl]aniline
CID 163604474

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cc2c(cc1C#N)c1cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccccc3c1c1c3ccccc3c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21.
What is the InChIKey of 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?
The InChIKey is NOLOZYXMTYHUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N4/c65-41-45-37-59-60(38-46(45)42-66)62-40-58(44-31-35-52(36-32-44)68(49-21-9-3-10-22-49)50-23-11-4-12-24-50)54-26-14-16-28-56(54)64(62)63-55-27-15-13-25-53(55)57(39-61(59)63)43-29-33-51(34-30-43)67(47-17-5-1-6-18-47)48-19-7-2-8-20-48/h1-40H.
What are the key properties of 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?
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 has a molecular weight of 865.05 g/mol, XLogP of 17.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59805341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).