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

C36H18N4 — CID 164528942

IUPAC3-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
SMILESN#Cc1ccc2c3cc4c5cccc6cccc(c65)n(-c5ccccc5)c4c4c5ccc(C#N)cc5n(c2c1)c34
InChIInChI=1S/C36H18N4/c37-19-21-12-14-25-28-18-29-26-10-4-6-23-7-5-11-30(33(23)26)39(24-8-2-1-3-9-24)35(29)34-27-15-13-22(20-38)17-32(27)40(36(28)34)31(25)16-21/h1-18H
InChIKeyWNKIRZKZUBHFMP-UHFFFAOYSA-N
MW506.57 g/mol
LogP8.83
Rot. Bonds1

About 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

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 (PubChem CID 164528942) has the molecular formula C36H18N4 and a molecular weight of 506.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID164528942
Molecular FormulaC36H18N4
Molecular Weight506.57 g/mol
Exact Mass506.15
IUPAC Name3-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
SMILESN#Cc1ccc2c3cc4c5cccc6cccc(c65)n(-c5ccccc5)c4c4c5ccc(C#N)cc5n(c2c1)c34
InChIInChI=1S/C36H18N4/c37-19-21-12-14-25-28-18-29-26-10-4-6-23-7-5-11-30(33(23)26)39(24-8-2-1-3-9-24)35(29)34-27-15-13-22(20-38)17-32(27)40(36(28)34)31(25)16-21/h1-18H
InChIKeyWNKIRZKZUBHFMP-UHFFFAOYSA-N
XLogP8.83
TPSA56.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
5-phenyl-12-(9-phenylcarbazol-2-yl)indolo[3,2-c]carbazole-10-carbonitrile
CID 134597896
5,12-diphenyl-9-(5-phenylindolo[3,2-c]carbazol-12-yl)indolo[2,3-g]carbazole-3-carbonitrile
CID 134598027
9-phenyl-6-(5-phenylindolo[3,2-c]carbazol-12-yl)carbazole-3-carbonitrile
CID 134597965
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
3-[2,3,5,6-tetra(carbazol-9-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile
CID 167107914
5-amino-9-phenylcarbazole-2-carbonitrile
CID 163682260
4-[4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile
CID 118543647
6-(4-cyanophenyl)-15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene-10-carbonitrile
CID 146180291
3-(2-carbazol-9-ylphenyl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 129291095
4-carbazol-9-yl-3,5-bis(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 163573400
8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(22),2,4,6,9(14),10,12,15(23),16,18,20-undecaene-12-carbonitrile
CID 146376411

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc2c3cc4c5cccc6cccc(c65)n(-c5ccccc5)c4c4c5ccc(C#N)cc5n(c2c1)c34.
What is the InChIKey of 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?
The InChIKey is WNKIRZKZUBHFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18N4/c37-19-21-12-14-25-28-18-29-26-10-4-6-23-7-5-11-30(33(23)26)39(24-8-2-1-3-9-24)35(29)34-27-15-13-22(20-38)17-32(27)40(36(28)34)31(25)16-21/h1-18H.
What are the key properties of 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?
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 has a molecular weight of 506.57 g/mol, XLogP of 8.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164528942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).