2-[16-(2-cyanophenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaen-4-yl]benzonitrile

C38H20N4 — CID 171595247

IUPAC2-[16-(2-cyanophenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaen-4-yl]benzonitrile
SMILESN#Cc1ccccc1-c1cccc2c3cccc4c3n(c3cccc5c6cccc(-c7ccccc7C#N)c6n4c53)c12
InChIInChI=1S/C38H20N4/c39-21-23-9-1-3-11-25(23)27-13-5-15-29-31-17-7-20-34-37(31)41(35(27)29)33-19-8-18-32-30-16-6-14-28(36(30)42(34)38(32)33)26-12-4-2-10-24(26)22-40/h1-20H
InChIKeyWNUQKHOLPBGTOT-UHFFFAOYSA-N
MW532.61 g/mol
LogP9.32
Rot. Bonds2

About 2-[16-(2-cyanophenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaen-4-yl]benzonitrile

2-[16-(2-cyanophenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaen-4-yl]benzonitrile (PubChem CID 171595247) has the molecular formula C38H20N4 and a molecular weight of 532.61 g/mol. Its IUPAC name is 2-[16-(2-cyanophenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaen-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[16-(2-cyanophenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaen-4-yl]benzonitrile
PubChem CID171595247
Molecular FormulaC38H20N4
Molecular Weight532.61 g/mol
Exact Mass532.17
IUPAC Name2-[16-(2-cyanophenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaen-4-yl]benzonitrile
SMILESN#Cc1ccccc1-c1cccc2c3cccc4c3n(c3cccc5c6cccc(-c7ccccc7C#N)c6n4c53)c12
InChIInChI=1S/C38H20N4/c39-21-23-9-1-3-11-25(23)27-13-5-15-29-31-17-7-20-34-37(31)41(35(27)29)33-19-8-18-32-30-16-6-14-28(36(30)42(34)38(32)33)26-12-4-2-10-24(26)22-40/h1-20H
InChIKeyWNUQKHOLPBGTOT-UHFFFAOYSA-N
XLogP9.32
TPSA56.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[16-(2-cyanophenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaen-4-yl]benzonitrile with MolForge

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Related Compounds

14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene-10,11-dicarbonitrile
CID 121386164
4-[1-(2-cyanophenyl)carbazol-9-yl]-5-phenyl-2-pyridin-4-ylbenzonitrile
CID 138565530
2-(21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-21-yl)benzene-1,3-dicarbonitrile
CID 121324496
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
2-(2,20-dioxo-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaen-6-yl)benzonitrile
CID 118390431
2-(9H-carbazol-4-yl)benzonitrile
CID 171060535
2-[4-(3-carbazol-9-ylphenyl)-3-(2-cyanophenyl)phenyl]benzonitrile
CID 122430955
2-[2-(11H-indolo[2,3-a]carbazol-12-yl)phenyl]benzene-1,3-dicarbonitrile
CID 122433826
9-(4-cyanophenyl)-8-[9-(2-cyanophenyl)carbazol-1-yl]carbazole-3-carbonitrile
CID 139351913
9-[2-[4-(4-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]carbazole-1-carbonitrile
CID 155081310
2-[2,4-di(carbazol-9-yl)-5-(2-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile
CID 139553755
9-[2-[2-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-3-cyanophenyl]carbazole-1-carbonitrile
CID 148897475

Frequently Asked Questions

What is the IUPAC name of 2-[16-(2-cyanophenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaen-4-yl]benzonitrile?
The IUPAC name of 2-[16-(2-cyanophenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaen-4-yl]benzonitrile (CID 171595247) is 2-[16-(2-cyanophenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaen-4-yl]benzonitrile.
What is the SMILES notation for 2-[16-(2-cyanophenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaen-4-yl]benzonitrile?
The canonical SMILES for 2-[16-(2-cyanophenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaen-4-yl]benzonitrile is N#Cc1ccccc1-c1cccc2c3cccc4c3n(c3cccc5c6cccc(-c7ccccc7C#N)c6n4c53)c12.
What is the InChIKey of 2-[16-(2-cyanophenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaen-4-yl]benzonitrile?
The InChIKey is WNUQKHOLPBGTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N4/c39-21-23-9-1-3-11-25(23)27-13-5-15-29-31-17-7-20-34-37(31)41(35(27)29)33-19-8-18-32-30-16-6-14-28(36(30)42(34)38(32)33)26-12-4-2-10-24(26)22-40/h1-20H.
What are the key properties of 2-[16-(2-cyanophenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaen-4-yl]benzonitrile?
2-[16-(2-cyanophenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaen-4-yl]benzonitrile has a molecular weight of 532.61 g/mol, XLogP of 9.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[16-(2-cyanophenyl)-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15(20),16,18,21(25),22-dodecaen-4-yl]benzonitrile is sourced from PubChem (CID 171595247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).