9,11-dimethyl-10-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile

C28H17N3 — CID 164528728

IUPAC9,11-dimethyl-10-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile
SMILESCc1c(-c2ccccc2)c(C)c2c3ccc(C#N)cc3n3c4cc(C#N)ccc4c1c23
InChIInChI=1S/C28H17N3/c1-16-25(20-6-4-3-5-7-20)17(2)27-22-11-9-19(15-30)13-24(22)31-23-12-18(14-29)8-10-21(23)26(16)28(27)31/h3-13H,1-2H3
InChIKeyLVFYZKBPVZKCMM-UHFFFAOYSA-N
MW395.47 g/mol
LogP6.86
Rot. Bonds1

About 9,11-dimethyl-10-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile

9,11-dimethyl-10-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile (PubChem CID 164528728) has the molecular formula C28H17N3 and a molecular weight of 395.47 g/mol. Its IUPAC name is 9,11-dimethyl-10-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile.

Molecular Properties

Compound Name9,11-dimethyl-10-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile
PubChem CID164528728
Molecular FormulaC28H17N3
Molecular Weight395.47 g/mol
Exact Mass395.14
IUPAC Name9,11-dimethyl-10-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile
SMILESCc1c(-c2ccccc2)c(C)c2c3ccc(C#N)cc3n3c4cc(C#N)ccc4c1c23
InChIInChI=1S/C28H17N3/c1-16-25(20-6-4-3-5-7-20)17(2)27-22-11-9-19(15-30)13-24(22)31-23-12-18(14-29)8-10-21(23)26(16)28(27)31/h3-13H,1-2H3
InChIKeyLVFYZKBPVZKCMM-UHFFFAOYSA-N
XLogP6.86
TPSA51.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.47
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9,11-dimethyl-10-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile with MolForge

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Related Compounds

10-(3,5-diphenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile
CID 164529050
10-(4,6-diphenylpyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile
CID 164529101
2-methyl-1-phenylindolizine-3,7-dicarbonitrile
CID 11161205
11-phenyl-23-(3-phenylphenyl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9(14),10,12,15(26),16(24),17(22),18,20-dodecaene-5,20-dicarbonitrile
CID 167153542
17,17-dimethyl-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2(7),3,5,9(14),10,12,15(26),16(24),18,20,22-dodecaene-5,11-dicarbonitrile
CID 164528712
5-methyl-6-oxo-12-phenylindolo[1,2-c]quinazoline-10-carbonitrile
CID 132537975
3-phenyl-3,22-diazaoctacyclo[13.13.1.14,8.02,13.016,21.022,29.023,28.012,30]triaconta-1,4,6,8(30),9,11,13,15(29),16(21),17,19,23(28),24,26-tetradecaene-19,25-dicarbonitrile
CID 164528942
10,20-diazadecacyclo[18.13.2.13,10.02,19.04,9.011,16.021,26.027,35.030,34.017,36]hexatriaconta-1(33),2(19),3(36),4(9),5,7,11(16),12,14,17,21,23,25,27(35),28,30(34),31-heptadecaene-7,13-dicarbonitrile
CID 164528744
4-[6-(4-cyanophenyl)-9,10-diphenylanthracen-2-yl]benzonitrile
CID 89036096
4-(6,9,10-triphenylanthracen-2-yl)benzonitrile
CID 89026925
2,14,26-triazadecacyclo[24.10.1.12,9.114,21.03,8.015,20.027,32.033,37.013,39.025,38]nonatriaconta-1(36),3(8),4,6,9(39),10,12,15,17,19,21(38),22,24,27,29,31,33(37),34-octadecaene-6-carbonitrile
CID 162480597
3,19,24-triphenyl-24-azadecacyclo[19.14.1.15,9.02,20.04,18.010,15.023,31.025,30.032,36.016,37]heptatriaconta-1(35),2,4(18),5,7,9(37),10,12,14,16,19,21,23(31),25(30),26,28,32(36),33-octadecaene-27-carbonitrile
CID 139384870

Frequently Asked Questions

What is the IUPAC name of 9,11-dimethyl-10-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile?
The IUPAC name of 9,11-dimethyl-10-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile (CID 164528728) is 9,11-dimethyl-10-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile.
What is the SMILES notation for 9,11-dimethyl-10-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile?
The canonical SMILES for 9,11-dimethyl-10-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile is Cc1c(-c2ccccc2)c(C)c2c3ccc(C#N)cc3n3c4cc(C#N)ccc4c1c23.
What is the InChIKey of 9,11-dimethyl-10-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile?
The InChIKey is LVFYZKBPVZKCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N3/c1-16-25(20-6-4-3-5-7-20)17(2)27-22-11-9-19(15-30)13-24(22)31-23-12-18(14-29)8-10-21(23)26(16)28(27)31/h3-13H,1-2H3.
What are the key properties of 9,11-dimethyl-10-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile?
9,11-dimethyl-10-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile has a molecular weight of 395.47 g/mol, XLogP of 6.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,11-dimethyl-10-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile is sourced from PubChem (CID 164528728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).