4-[17-[5-cyano-2-(N-phenylanilino)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-9,9-dimethyl-10-phenylacridine-2-carbonitrile

C59H39BN4O2 — CID 174100896

IUPAC4-[17-[5-cyano-2-(N-phenylanilino)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-9,9-dimethyl-10-phenylacridine-2-carbonitrile
SMILESCC1(C)c2ccccc2N(c2ccccc2)c2c(-c3ccc4c(c3)Oc3cccc5c3B4c3ccc(-c4cc(C#N)ccc4N(c4ccccc4)c4ccccc4)cc3O5)cc(C#N)cc21
InChIInChI=1S/C59H39BN4O2/c1-59(2)47-21-12-13-22-52(47)64(44-19-10-5-11-20-44)58-46(32-39(37-62)33-48(58)59)41-27-29-50-56(35-41)66-54-24-14-23-53-57(54)60(50)49-28-26-40(34-55(49)65-53)45-31-38(36-61)25-30-51(45)63(42-15-6-3-7-16-42)43-17-8-4-9-18-43/h3-35H,1-2H3
InChIKeyUPCMOGUUWHUPHM-UHFFFAOYSA-N
MW846.80 g/mol
LogP13.07
Rot. Bonds6

About 4-[17-[5-cyano-2-(N-phenylanilino)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-9,9-dimethyl-10-phenylacridine-2-carbonitrile

4-[17-[5-cyano-2-(N-phenylanilino)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-9,9-dimethyl-10-phenylacridine-2-carbonitrile (PubChem CID 174100896) has the molecular formula C59H39BN4O2 and a molecular weight of 846.80 g/mol. Its IUPAC name is 4-[17-[5-cyano-2-(N-phenylanilino)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-9,9-dimethyl-10-phenylacridine-2-carbonitrile.

Molecular Properties

Compound Name4-[17-[5-cyano-2-(N-phenylanilino)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-9,9-dimethyl-10-phenylacridine-2-carbonitrile
PubChem CID174100896
Molecular FormulaC59H39BN4O2
Molecular Weight846.80 g/mol
Exact Mass846.32
IUPAC Name4-[17-[5-cyano-2-(N-phenylanilino)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-9,9-dimethyl-10-phenylacridine-2-carbonitrile
SMILESCC1(C)c2ccccc2N(c2ccccc2)c2c(-c3ccc4c(c3)Oc3cccc5c3B4c3ccc(-c4cc(C#N)ccc4N(c4ccccc4)c4ccccc4)cc3O5)cc(C#N)cc21
InChIInChI=1S/C59H39BN4O2/c1-59(2)47-21-12-13-22-52(47)64(44-19-10-5-11-20-44)58-46(32-39(37-62)33-48(58)59)41-27-29-50-56(35-41)66-54-24-14-23-53-57(54)60(50)49-28-26-40(34-55(49)65-53)45-31-38(36-61)25-30-51(45)63(42-15-6-3-7-16-42)43-17-8-4-9-18-43/h3-35H,1-2H3
InChIKeyUPCMOGUUWHUPHM-UHFFFAOYSA-N
XLogP13.07
TPSA72.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.80
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[17-[5-cyano-2-(N-phenylanilino)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-9,9-dimethyl-10-phenylacridine-2-carbonitrile with MolForge

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Related Compounds

4-[17-[5-cyano-2-(N-phenylanilino)phenyl]-8,14-bis(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-9,9-dimethyl-10-phenylacridine-2-carbonitrile
CID 174100818
N-(9,9-dimethylxanthen-3-yl)-N,14-diphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
CID 140855966
5,17-di(phenoxazin-10-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-11-carbonitrile
CID 163512312
5-N-(9,9-dimethylxanthen-3-yl)-14-(4-methylphenyl)-5-N,17-N,17-N-triphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine
CID 144879148
4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-2,5-diphenylphenyl]benzonitrile
CID 155298681
3-[14-(4-tert-butyl-2-phenylphenyl)-5-[5-cyano-2-(N-phenylanilino)phenyl]-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-4-carbazol-9-ylbenzonitrile
CID 169027349
11-(9,9-diphenyl-2-aza-9-silanuidatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-dicarbonitrile
CID 163863791
19-(9,9-dimethyl-10-phenylacridin-2-yl)-22-(2,6-diphenylphenyl)-5,5,33,33-tetramethyl-12,16,26-trioxa-22-aza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17,19,21(37),23,25(34),27,29,31,35-pentadecaene
CID 172518469
14,14-dimethyl-N-phenyl-N-(4-phenylphenyl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaen-12-amine
CID 170656393
7,7-dimethyl-N,N,12-triphenylbenzo[c]acridin-5-amine
CID 58489850
14-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis(9,9-dimethylacridin-10-yl)-11-(10-phenylspiro[acridine-9,9'-fluorene]-2-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 172518582
10,10,37,37-tetramethyl-27,54-diphenyl-5,32-dioxa-17,27,44,54-tetraza-20,47-diborahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene
CID 140849240

Frequently Asked Questions

What is the IUPAC name of 4-[17-[5-cyano-2-(N-phenylanilino)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-9,9-dimethyl-10-phenylacridine-2-carbonitrile?
The IUPAC name of 4-[17-[5-cyano-2-(N-phenylanilino)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-9,9-dimethyl-10-phenylacridine-2-carbonitrile (CID 174100896) is 4-[17-[5-cyano-2-(N-phenylanilino)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-9,9-dimethyl-10-phenylacridine-2-carbonitrile.
What is the SMILES notation for 4-[17-[5-cyano-2-(N-phenylanilino)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-9,9-dimethyl-10-phenylacridine-2-carbonitrile?
The canonical SMILES for 4-[17-[5-cyano-2-(N-phenylanilino)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-9,9-dimethyl-10-phenylacridine-2-carbonitrile is CC1(C)c2ccccc2N(c2ccccc2)c2c(-c3ccc4c(c3)Oc3cccc5c3B4c3ccc(-c4cc(C#N)ccc4N(c4ccccc4)c4ccccc4)cc3O5)cc(C#N)cc21.
What is the InChIKey of 4-[17-[5-cyano-2-(N-phenylanilino)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-9,9-dimethyl-10-phenylacridine-2-carbonitrile?
The InChIKey is UPCMOGUUWHUPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H39BN4O2/c1-59(2)47-21-12-13-22-52(47)64(44-19-10-5-11-20-44)58-46(32-39(37-62)33-48(58)59)41-27-29-50-56(35-41)66-54-24-14-23-53-57(54)60(50)49-28-26-40(34-55(49)65-53)45-31-38(36-61)25-30-51(45)63(42-15-6-3-7-16-42)43-17-8-4-9-18-43/h3-35H,1-2H3.
What are the key properties of 4-[17-[5-cyano-2-(N-phenylanilino)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-9,9-dimethyl-10-phenylacridine-2-carbonitrile?
4-[17-[5-cyano-2-(N-phenylanilino)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-9,9-dimethyl-10-phenylacridine-2-carbonitrile has a molecular weight of 846.80 g/mol, XLogP of 13.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[17-[5-cyano-2-(N-phenylanilino)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-9,9-dimethyl-10-phenylacridine-2-carbonitrile is sourced from PubChem (CID 174100896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).