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

C60H36N4 — CID 59805359

IUPAC9,20-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
SMILESN#Cc1cc2c(cc1C#N)c1cc(N(c3ccccc3)c3ccc4ccccc4c3)c3ccccc3c1c1c3ccccc3c(N(c3ccccc3)c3ccc4ccccc4c3)cc21
InChIInChI=1S/C60H36N4/c61-37-43-33-53-54(34-44(43)38-62)56-36-58(64(46-21-5-2-6-22-46)48-30-28-40-16-8-10-18-42(40)32-48)50-24-12-14-26-52(50)60(56)59-51-25-13-11-23-49(51)57(35-55(53)59)63(45-19-3-1-4-20-45)47-29-27-39-15-7-9-17-41(39)31-47/h1-36H
InChIKeyAXHDOSMJYUJSGZ-UHFFFAOYSA-N
MW812.98 g/mol
LogP16.44
Rot. Bonds6

About 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

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 (PubChem CID 59805359) has the molecular formula C60H36N4 and a molecular weight of 812.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9,20-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
PubChem CID59805359
Molecular FormulaC60H36N4
Molecular Weight812.98 g/mol
Exact Mass812.29
IUPAC Name9,20-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
SMILESN#Cc1cc2c(cc1C#N)c1cc(N(c3ccccc3)c3ccc4ccccc4c3)c3ccccc3c1c1c3ccccc3c(N(c3ccccc3)c3ccc4ccccc4c3)cc21
InChIInChI=1S/C60H36N4/c61-37-43-33-53-54(34-44(43)38-62)56-36-58(64(46-21-5-2-6-22-46)48-30-28-40-16-8-10-18-42(40)32-48)50-24-12-14-26-52(50)60(56)59-51-25-13-11-23-49(51)57(35-55(53)59)63(45-19-3-1-4-20-45)47-29-27-39-15-7-9-17-41(39)31-47/h1-36H
InChIKeyAXHDOSMJYUJSGZ-UHFFFAOYSA-N
XLogP16.44
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.98
LogP ≤ 516.44
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(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 with MolForge

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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-[[12-(4-cyano-N-naphthalen-2-ylanilino)-3,9-di(propan-2-yl)chrysen-6-yl]-naphthalen-2-ylamino]benzonitrile
CID 140926307
N-naphthalen-2-yl-N-[4-[(E)-2-[4-(N-naphthalen-2-ylanilino)phenyl]ethenyl]phenyl]phenanthren-9-amine
CID 89067533
4-N-naphthalen-2-yl-1-N-[4-(N-naphthalen-1-ylanilino)phenyl]-1-N-[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 58598982
N-naphthalen-2-yl-N-phenyl-12-thiapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-9-amine
CID 90263616
6-N,12-N-bis(3,4-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine
CID 59515013
4-(4-cyano-N-[12-(4-cyano-N-(4-cyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile
CID 88561165
N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)chrysen-6-amine
CID 170135464
5-N,9-N-dinaphthalen-2-yl-5-N,9-N-diphenylnaphtho[2,1-b][1]benzothiole-5,9-diamine
CID 122416705
1-N,6-N-dinaphthalen-2-yl-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 58323098
1-N,9-N-dinaphthalen-2-yl-1-N,9-N-diphenylchrysene-1,9-diamine
CID 170410643
6-N,12-N-bis(3-methylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-bis(4-methylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-dinaphthalen-2-yl-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-diphenyl-6-N,12-N-bis(3-phenylphenyl)chrysene-6,12-diamine;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 158234025

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cc2c(cc1C#N)c1cc(N(c3ccccc3)c3ccc4ccccc4c3)c3ccccc3c1c1c3ccccc3c(N(c3ccccc3)c3ccc4ccccc4c3)cc21.
What is the InChIKey of 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?
The InChIKey is AXHDOSMJYUJSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N4/c61-37-43-33-53-54(34-44(43)38-62)56-36-58(64(46-21-5-2-6-22-46)48-30-28-40-16-8-10-18-42(40)32-48)50-24-12-14-26-52(50)60(56)59-51-25-13-11-23-49(51)57(35-55(53)59)63(45-19-3-1-4-20-45)47-29-27-39-15-7-9-17-41(39)31-47/h1-36H.
What are the key properties of 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?
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 has a molecular weight of 812.98 g/mol, XLogP of 16.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59805359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).