6,18-difluoro-27-oxo-8,16-diphenyl-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2(7),3,5,9(26),10,12(25),13,15(24),17(22),18,20-undecaene-4,20-dicarbonitrile

C37H18B2F2N4O — CID 168741914

IUPAC6,18-difluoro-27-oxo-8,16-diphenyl-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2(7),3,5,9(26),10,12(25),13,15(24),17(22),18,20-undecaene-4,20-dicarbonitrile
SMILESN#Cc1cc(F)c2c(c1)N1C(=O)N3c4cc(C#N)cc(F)c4B(c4ccccc4)c4ccc5ccc(c1c5c43)B2c1ccccc1
InChIInChI=1S/C37H18B2F2N4O/c40-28-15-21(19-42)17-30-33(28)38(24-7-3-1-4-8-24)26-13-11-23-12-14-27-36-32(23)35(26)44(30)37(46)45(36)31-18-22(20-43)16-29(41)34(31)39(27)25-9-5-2-6-10-25/h1-18H
InChIKeyRBMISFYXVXKWJD-UHFFFAOYSA-N
MW594.20 g/mol
LogP3.93
Rot. Bonds2

About 6,18-difluoro-27-oxo-8,16-diphenyl-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2(7),3,5,9(26),10,12(25),13,15(24),17(22),18,20-undecaene-4,20-dicarbonitrile

6,18-difluoro-27-oxo-8,16-diphenyl-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2(7),3,5,9(26),10,12(25),13,15(24),17(22),18,20-undecaene-4,20-dicarbonitrile (PubChem CID 168741914) has the molecular formula C37H18B2F2N4O and a molecular weight of 594.20 g/mol. Its IUPAC name is 6,18-difluoro-27-oxo-8,16-diphenyl-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2(7),3,5,9(26),10,12(25),13,15(24),17(22),18,20-undecaene-4,20-dicarbonitrile.

Molecular Properties

Compound Name6,18-difluoro-27-oxo-8,16-diphenyl-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2(7),3,5,9(26),10,12(25),13,15(24),17(22),18,20-undecaene-4,20-dicarbonitrile
PubChem CID168741914
Molecular FormulaC37H18B2F2N4O
Molecular Weight594.20 g/mol
Exact Mass594.16
IUPAC Name6,18-difluoro-27-oxo-8,16-diphenyl-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2(7),3,5,9(26),10,12(25),13,15(24),17(22),18,20-undecaene-4,20-dicarbonitrile
SMILESN#Cc1cc(F)c2c(c1)N1C(=O)N3c4cc(C#N)cc(F)c4B(c4ccccc4)c4ccc5ccc(c1c5c43)B2c1ccccc1
InChIInChI=1S/C37H18B2F2N4O/c40-28-15-21(19-42)17-30-33(28)38(24-7-3-1-4-8-24)26-13-11-23-12-14-27-36-32(23)35(26)44(30)37(46)45(36)31-18-22(20-43)16-29(41)34(31)39(27)25-9-5-2-6-10-25/h1-18H
InChIKeyRBMISFYXVXKWJD-UHFFFAOYSA-N
XLogP3.93
TPSA71.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.20
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6,18-difluoro-27-oxo-8,16-diphenyl-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2(7),3,5,9(26),10,12(25),13,15(24),17(22),18,20-undecaene-4,20-dicarbonitrile with MolForge

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Related Compounds

8,16-bis(9-phenylcarbazol-1-yl)-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2,4,6,9(26),10,12(25),13,15(24),17,19,21-undecaen-27-one
CID 168741876
20-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-11,13,30-triaza-4,20-diboraundecacyclo[19.18.1.02,11.03,37.05,10.013,40.014,19.023,39.024,29.030,38.031,36]tetraconta-1(40),2,5,7,9,14,16,18,21,23(39),24,26,28,31,33,35,37-heptadecaen-12-one
CID 168741963
11,19-bis(2,4,6-trimethylphenyl)-9,21-dioxa-1,29-diaza-11,19-diboranonacyclo[27.3.1.02,10.03,8.012,32.015,31.018,30.020,28.022,27]tritriaconta-2(10),3,5,7,12(32),13,15(31),16,18(30),20(28),22,24,26-tridecaen-33-one
CID 156863235
5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-16-naphthalen-2-yl-16-aza-1-boraheptacyclo[13.11.1.12,6.011,27.017,26.019,24.010,28]octacosa-2(28),3,5,7,9,11(27),12,14,17,19,21,23,25-tridecaene-13-carbonitrile
CID 163432989
13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-17-carbonitrile;13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene-18-carbonitrile
CID 159070535
14,14,15,15,31,31,32,32-octamethyl-19,21,25,27-tetraphenyl-3,7-diaza-19,27-diboraundecacyclo[28.6.1.13,7.19,13.02,28.04,26.05,23.06,20.08,18.033,37.016,38]nonatriaconta-1,4,6(20),8,10,12,16(38),17,21,23,25,28,30(37),33,35-pentadecaen-39-one
CID 156863334
4-(1,3-dihydroisoindol-2-yl)-3,5-difluorobenzonitrile
CID 78945837
5-[18-(3,5-dicyanophenyl)-15-(2,6-dimethyl-4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-12-yl]benzene-1,3-dicarbonitrile
CID 174168679
4-chloro-3,5-difluorobenzonitrile
CID 19612372
2,6-bis(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)benzene-1,4-dicarbonitrile
CID 121328609
3,5-difluoro-4-naphthalen-2-yloxybenzonitrile
CID 81287439
20,39-bis(2,6-diphenylphenyl)-12,31-diphenyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile
CID 170525410

Frequently Asked Questions

What is the IUPAC name of 6,18-difluoro-27-oxo-8,16-diphenyl-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2(7),3,5,9(26),10,12(25),13,15(24),17(22),18,20-undecaene-4,20-dicarbonitrile?
The IUPAC name of 6,18-difluoro-27-oxo-8,16-diphenyl-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2(7),3,5,9(26),10,12(25),13,15(24),17(22),18,20-undecaene-4,20-dicarbonitrile (CID 168741914) is 6,18-difluoro-27-oxo-8,16-diphenyl-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2(7),3,5,9(26),10,12(25),13,15(24),17(22),18,20-undecaene-4,20-dicarbonitrile.
What is the SMILES notation for 6,18-difluoro-27-oxo-8,16-diphenyl-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2(7),3,5,9(26),10,12(25),13,15(24),17(22),18,20-undecaene-4,20-dicarbonitrile?
The canonical SMILES for 6,18-difluoro-27-oxo-8,16-diphenyl-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2(7),3,5,9(26),10,12(25),13,15(24),17(22),18,20-undecaene-4,20-dicarbonitrile is N#Cc1cc(F)c2c(c1)N1C(=O)N3c4cc(C#N)cc(F)c4B(c4ccccc4)c4ccc5ccc(c1c5c43)B2c1ccccc1.
What is the InChIKey of 6,18-difluoro-27-oxo-8,16-diphenyl-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2(7),3,5,9(26),10,12(25),13,15(24),17(22),18,20-undecaene-4,20-dicarbonitrile?
The InChIKey is RBMISFYXVXKWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H18B2F2N4O/c40-28-15-21(19-42)17-30-33(28)38(24-7-3-1-4-8-24)26-13-11-23-12-14-27-36-32(23)35(26)44(30)37(46)45(36)31-18-22(20-43)16-29(41)34(31)39(27)25-9-5-2-6-10-25/h1-18H.
What are the key properties of 6,18-difluoro-27-oxo-8,16-diphenyl-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2(7),3,5,9(26),10,12(25),13,15(24),17(22),18,20-undecaene-4,20-dicarbonitrile?
6,18-difluoro-27-oxo-8,16-diphenyl-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2(7),3,5,9(26),10,12(25),13,15(24),17(22),18,20-undecaene-4,20-dicarbonitrile has a molecular weight of 594.20 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,18-difluoro-27-oxo-8,16-diphenyl-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2(7),3,5,9(26),10,12(25),13,15(24),17(22),18,20-undecaene-4,20-dicarbonitrile is sourced from PubChem (CID 168741914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).