13,13-difluoro-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-17-carbonitrile

C20H10F2N2 — CID 138645635

IUPAC13,13-difluoro-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-17-carbonitrile
SMILESN#Cc1ccc2c(c1)-n1c3ccccc3c3cccc(c31)C2(F)F
InChIInChI=1S/C20H10F2N2/c21-20(22)15-9-8-12(11-23)10-18(15)24-17-7-2-1-4-13(17)14-5-3-6-16(20)19(14)24/h1-10H
InChIKeyMOWPLYAXBLWWPC-UHFFFAOYSA-N
MW316.31 g/mol
LogP5.11
Rot. Bonds

About 13,13-difluoro-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-17-carbonitrile

13,13-difluoro-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-17-carbonitrile (PubChem CID 138645635) has the molecular formula C20H10F2N2 and a molecular weight of 316.31 g/mol. Its IUPAC name is 13,13-difluoro-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-17-carbonitrile.

Molecular Properties

Compound Name13,13-difluoro-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-17-carbonitrile
PubChem CID138645635
Molecular FormulaC20H10F2N2
Molecular Weight316.31 g/mol
Exact Mass316.08
IUPAC Name13,13-difluoro-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-17-carbonitrile
SMILESN#Cc1ccc2c(c1)-n1c3ccccc3c3cccc(c31)C2(F)F
InChIInChI=1S/C20H10F2N2/c21-20(22)15-9-8-12(11-23)10-18(15)24-17-7-2-1-4-13(17)14-5-3-6-16(20)19(14)24/h1-10H
InChIKeyMOWPLYAXBLWWPC-UHFFFAOYSA-N
XLogP5.11
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.31
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 13,13-difluoro-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-17-carbonitrile with MolForge

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Related Compounds

21,21-dimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene-17-carbonitrile
CID 159053377
4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]-3'-ylbenzonitrile
CID 135140303
2-benzo[a]carbazol-11-ylbenzene-1,4-dicarbonitrile
CID 121329049
5-(1-carbazol-9-ylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 145345087
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
9-[2-[2-(1-carbazol-9-ylcarbazol-9-yl)-5-cyanophenyl]phenyl]carbazole-2-carbonitrile
CID 154958354
4-[12-(4-cyanophenyl)indolo[2,3-a]carbazol-11-yl]benzonitrile
CID 145345159
8-carbazol-9-yl-9-[4-(2-carbazol-9-yl-4-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 154958597
13,24-diaza-1-boranonacyclo[15.13.2.12,6.07,12.014,31.018,23.024,32.025,30.013,33]tritriaconta-2(33),3,5,7,9,11,14(31),15,17(32),18,20,22,25(30),26,28-pentadecaene-28-carbonitrile
CID 177271807
9-[3-[2-(1-carbazol-9-ylcarbazol-9-yl)phenyl]-2-cyanophenyl]carbazole-2-carbonitrile
CID 154958564
9-[9-(9-phenylcarbazol-3-yl)carbazol-1-yl]carbazole-3,6-dicarbonitrile
CID 145345259
9-[3-[3-(1-carbazol-9-ylcarbazol-9-yl)-5-cyanophenyl]-5-cyanophenyl]carbazole-3-carbonitrile
CID 154958994

Frequently Asked Questions

What is the IUPAC name of 13,13-difluoro-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-17-carbonitrile?
The IUPAC name of 13,13-difluoro-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-17-carbonitrile (CID 138645635) is 13,13-difluoro-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-17-carbonitrile.
What is the SMILES notation for 13,13-difluoro-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-17-carbonitrile?
The canonical SMILES for 13,13-difluoro-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-17-carbonitrile is N#Cc1ccc2c(c1)-n1c3ccccc3c3cccc(c31)C2(F)F.
What is the InChIKey of 13,13-difluoro-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-17-carbonitrile?
The InChIKey is MOWPLYAXBLWWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F2N2/c21-20(22)15-9-8-12(11-23)10-18(15)24-17-7-2-1-4-13(17)14-5-3-6-16(20)19(14)24/h1-10H.
What are the key properties of 13,13-difluoro-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-17-carbonitrile?
13,13-difluoro-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-17-carbonitrile has a molecular weight of 316.31 g/mol, XLogP of 5.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-difluoro-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-17-carbonitrile is sourced from PubChem (CID 138645635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).