4-[19-(4-cyanophenyl)-15,39-dioxa-19,25-diaza-1-boraundecacyclo[22.18.1.02,18.04,16.05,14.06,11.020,43.026,42.028,40.029,38.030,35]tritetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(43),26,28(40),29(38),30,32,34,36,41-nonadecaen-25-yl]benzonitrile

C52H27BN4O2 — CID 147913389

IUPAC4-[19-(4-cyanophenyl)-15,39-dioxa-19,25-diaza-1-boraundecacyclo[22.18.1.02,18.04,16.05,14.06,11.020,43.026,42.028,40.029,38.030,35]tritetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(43),26,28(40),29(38),30,32,34,36,41-nonadecaen-25-yl]benzonitrile
SMILESN#Cc1ccc(N2c3cc4oc5ccc6ccccc6c5c4cc3B3c4cc5oc6ccc7ccccc7c6c5cc4N(c4ccc(C#N)cc4)c4cccc2c43)cc1
InChIInChI=1S/C52H27BN4O2/c54-28-30-12-18-34(19-13-30)56-42-10-5-11-43-52(42)53(41-26-48-39(25-44(41)56)51-37-9-4-2-7-33(37)17-23-47(51)58-48)40-24-38-49(27-45(40)57(43)35-20-14-31(29-55)15-21-35)59-46-22-16-32-6-1-3-8-36(32)50(38)46/h1-27H
InChIKeyIGOPSTBAISCBPG-UHFFFAOYSA-N
MW750.63 g/mol
LogP11.62
Rot. Bonds2

About 4-[19-(4-cyanophenyl)-15,39-dioxa-19,25-diaza-1-boraundecacyclo[22.18.1.02,18.04,16.05,14.06,11.020,43.026,42.028,40.029,38.030,35]tritetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(43),26,28(40),29(38),30,32,34,36,41-nonadecaen-25-yl]benzonitrile

4-[19-(4-cyanophenyl)-15,39-dioxa-19,25-diaza-1-boraundecacyclo[22.18.1.02,18.04,16.05,14.06,11.020,43.026,42.028,40.029,38.030,35]tritetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(43),26,28(40),29(38),30,32,34,36,41-nonadecaen-25-yl]benzonitrile (PubChem CID 147913389) has the molecular formula C52H27BN4O2 and a molecular weight of 750.63 g/mol. Its IUPAC name is 4-[19-(4-cyanophenyl)-15,39-dioxa-19,25-diaza-1-boraundecacyclo[22.18.1.02,18.04,16.05,14.06,11.020,43.026,42.028,40.029,38.030,35]tritetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(43),26,28(40),29(38),30,32,34,36,41-nonadecaen-25-yl]benzonitrile.

Molecular Properties

Compound Name4-[19-(4-cyanophenyl)-15,39-dioxa-19,25-diaza-1-boraundecacyclo[22.18.1.02,18.04,16.05,14.06,11.020,43.026,42.028,40.029,38.030,35]tritetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(43),26,28(40),29(38),30,32,34,36,41-nonadecaen-25-yl]benzonitrile
PubChem CID147913389
Molecular FormulaC52H27BN4O2
Molecular Weight750.63 g/mol
Exact Mass750.22
IUPAC Name4-[19-(4-cyanophenyl)-15,39-dioxa-19,25-diaza-1-boraundecacyclo[22.18.1.02,18.04,16.05,14.06,11.020,43.026,42.028,40.029,38.030,35]tritetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(43),26,28(40),29(38),30,32,34,36,41-nonadecaen-25-yl]benzonitrile
SMILESN#Cc1ccc(N2c3cc4oc5ccc6ccccc6c5c4cc3B3c4cc5oc6ccc7ccccc7c6c5cc4N(c4ccc(C#N)cc4)c4cccc2c43)cc1
InChIInChI=1S/C52H27BN4O2/c54-28-30-12-18-34(19-13-30)56-42-10-5-11-43-52(42)53(41-26-48-39(25-44(41)56)51-37-9-4-2-7-33(37)17-23-47(51)58-48)40-24-38-49(27-45(40)57(43)35-20-14-31(29-55)15-21-35)59-46-22-16-32-6-1-3-8-36(32)50(38)46/h1-27H
InChIKeyIGOPSTBAISCBPG-UHFFFAOYSA-N
XLogP11.62
TPSA80.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.63
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[19-(4-cyanophenyl)-15,39-dioxa-19,25-diaza-1-boraundecacyclo[22.18.1.02,18.04,16.05,14.06,11.020,43.026,42.028,40.029,38.030,35]tritetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(43),26,28(40),29(38),30,32,34,36,41-nonadecaen-25-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-naphtho[2,1-b][1]benzofuran-10-ylbenzonitrile
CID 70847283
8-[4-(9,9-dimethylfluoren-2-yl)phenyl]-14-(4-naphtho[2,1-b][1]benzofuran-10-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 162702352
8,14-bis(naphtho[1,2-b][1]benzofuran-8-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 153317348
15,21-di(dibenzofuran-2-yl)-N,N-dinaphthalen-1-yl-5,31-dioxa-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaen-18-amine
CID 148516324
12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13(29),14,16,19,21,23,25,27-tridecaene
CID 123866424
3-(6-naphtho[2,1-b][1]benzofuran-10-ylnaphthalen-2-yl)benzonitrile
CID 70847284
15-dibenzofuran-2-yl-18-naphthalen-1-yl-5-oxa-15-aza-1-boraheptacyclo[14.10.1.02,14.04,12.06,11.020,27.021,26]heptacosa-2,4(12),6,8,10,13,16,18,20(27),21,23,25-dodecaene
CID 174007909
19-dibenzofuran-2-yl-16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
CID 170670314
12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene
CID 123677086
19,25,32,38-tetraphenyl-17,42-dioxa-5-thia-19,25,32,38-tetraza-1,9-diboratetradecacyclo[31.18.1.19,20.02,31.04,29.06,28.08,26.010,18.011,16.037,52.039,51.041,49.043,48.024,53]tripentaconta-2,4(29),6(28),7,10(18),11,13,15,20,22,24(53),26,30,33(52),34,36,39,41(49),43,45,47,50-docosaene
CID 162423841
8-dibenzofuran-2-yl-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 153158219
4-dibenzofuran-2-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 153317349

Frequently Asked Questions

What is the IUPAC name of 4-[19-(4-cyanophenyl)-15,39-dioxa-19,25-diaza-1-boraundecacyclo[22.18.1.02,18.04,16.05,14.06,11.020,43.026,42.028,40.029,38.030,35]tritetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(43),26,28(40),29(38),30,32,34,36,41-nonadecaen-25-yl]benzonitrile?
The IUPAC name of 4-[19-(4-cyanophenyl)-15,39-dioxa-19,25-diaza-1-boraundecacyclo[22.18.1.02,18.04,16.05,14.06,11.020,43.026,42.028,40.029,38.030,35]tritetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(43),26,28(40),29(38),30,32,34,36,41-nonadecaen-25-yl]benzonitrile (CID 147913389) is 4-[19-(4-cyanophenyl)-15,39-dioxa-19,25-diaza-1-boraundecacyclo[22.18.1.02,18.04,16.05,14.06,11.020,43.026,42.028,40.029,38.030,35]tritetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(43),26,28(40),29(38),30,32,34,36,41-nonadecaen-25-yl]benzonitrile.
What is the SMILES notation for 4-[19-(4-cyanophenyl)-15,39-dioxa-19,25-diaza-1-boraundecacyclo[22.18.1.02,18.04,16.05,14.06,11.020,43.026,42.028,40.029,38.030,35]tritetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(43),26,28(40),29(38),30,32,34,36,41-nonadecaen-25-yl]benzonitrile?
The canonical SMILES for 4-[19-(4-cyanophenyl)-15,39-dioxa-19,25-diaza-1-boraundecacyclo[22.18.1.02,18.04,16.05,14.06,11.020,43.026,42.028,40.029,38.030,35]tritetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(43),26,28(40),29(38),30,32,34,36,41-nonadecaen-25-yl]benzonitrile is N#Cc1ccc(N2c3cc4oc5ccc6ccccc6c5c4cc3B3c4cc5oc6ccc7ccccc7c6c5cc4N(c4ccc(C#N)cc4)c4cccc2c43)cc1.
What is the InChIKey of 4-[19-(4-cyanophenyl)-15,39-dioxa-19,25-diaza-1-boraundecacyclo[22.18.1.02,18.04,16.05,14.06,11.020,43.026,42.028,40.029,38.030,35]tritetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(43),26,28(40),29(38),30,32,34,36,41-nonadecaen-25-yl]benzonitrile?
The InChIKey is IGOPSTBAISCBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H27BN4O2/c54-28-30-12-18-34(19-13-30)56-42-10-5-11-43-52(42)53(41-26-48-39(25-44(41)56)51-37-9-4-2-7-33(37)17-23-47(51)58-48)40-24-38-49(27-45(40)57(43)35-20-14-31(29-55)15-21-35)59-46-22-16-32-6-1-3-8-36(32)50(38)46/h1-27H.
What are the key properties of 4-[19-(4-cyanophenyl)-15,39-dioxa-19,25-diaza-1-boraundecacyclo[22.18.1.02,18.04,16.05,14.06,11.020,43.026,42.028,40.029,38.030,35]tritetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(43),26,28(40),29(38),30,32,34,36,41-nonadecaen-25-yl]benzonitrile?
4-[19-(4-cyanophenyl)-15,39-dioxa-19,25-diaza-1-boraundecacyclo[22.18.1.02,18.04,16.05,14.06,11.020,43.026,42.028,40.029,38.030,35]tritetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(43),26,28(40),29(38),30,32,34,36,41-nonadecaen-25-yl]benzonitrile has a molecular weight of 750.63 g/mol, XLogP of 11.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[19-(4-cyanophenyl)-15,39-dioxa-19,25-diaza-1-boraundecacyclo[22.18.1.02,18.04,16.05,14.06,11.020,43.026,42.028,40.029,38.030,35]tritetraconta-2,4(16),5(14),6,8,10,12,17,20,22,24(43),26,28(40),29(38),30,32,34,36,41-nonadecaen-25-yl]benzonitrile is sourced from PubChem (CID 147913389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).