3-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)quinoxaline-2-carbonitrile

C37H19N5 — CID 130266193

IUPAC3-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)quinoxaline-2-carbonitrile
SMILESN#Cc1nc2ccccc2nc1-n1c2ccc3ccccc3c2c2c3c4ccccc4n4c5ccccc5c(cc21)c34
InChIInChI=1S/C37H19N5/c38-20-28-37(40-27-14-6-5-13-26(27)39-28)42-31-18-17-21-9-1-2-10-22(21)33(31)35-32(42)19-25-23-11-3-7-15-29(23)41-30-16-8-4-12-24(30)34(35)36(25)41/h1-19H
InChIKeySPZVLSLEQCQZDK-UHFFFAOYSA-N
MW533.59 g/mol
LogP8.90
Rot. Bonds1

About 3-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)quinoxaline-2-carbonitrile

3-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)quinoxaline-2-carbonitrile (PubChem CID 130266193) has the molecular formula C37H19N5 and a molecular weight of 533.59 g/mol. Its IUPAC name is 3-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)quinoxaline-2-carbonitrile.

Molecular Properties

Compound Name3-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)quinoxaline-2-carbonitrile
PubChem CID130266193
Molecular FormulaC37H19N5
Molecular Weight533.59 g/mol
Exact Mass533.16
IUPAC Name3-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)quinoxaline-2-carbonitrile
SMILESN#Cc1nc2ccccc2nc1-n1c2ccc3ccccc3c2c2c3c4ccccc4n4c5ccccc5c(cc21)c34
InChIInChI=1S/C37H19N5/c38-20-28-37(40-27-14-6-5-13-26(27)39-28)42-31-18-17-21-9-1-2-10-22(21)33(31)35-32(42)19-25-23-11-3-7-15-29(23)41-30-16-8-4-12-24(30)34(35)36(25)41/h1-19H
InChIKeySPZVLSLEQCQZDK-UHFFFAOYSA-N
XLogP8.90
TPSA58.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)quinoxaline-2-carbonitrile with MolForge

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Related Compounds

3-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaen-9-yl)quinoxaline-2-carbonitrile
CID 130266533
3-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)quinoxaline-2-carbonitrile
CID 130266332
4-[2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)quinazolin-4-yl]benzonitrile
CID 130260550
9-(2-phenanthren-3-ylquinazolin-4-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene
CID 130259689
9-(3-isocyanoquinoxalin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene
CID 140799263
13-[4-(9-phenylcarbazol-2-yl)phthalazin-1-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene
CID 130259796
23-(2-naphthalen-1-ylquinazolin-4-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene
CID 130259632
13-(1,10-phenanthrolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene
CID 130258624
21-(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)-3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),2,4,6,8,10,13,15,17,19(23),20-undecaene
CID 126577842
26-(3-naphthalen-2-ylquinoxalin-2-yl)-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
CID 134221449
13-(4-benzo[c]carbazol-7-ylphthalazin-1-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-(4-carbazol-9-ylphthalazin-1-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-[4-(9-phenylcarbazol-3-yl)quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene;13-[4-(9-phenylcarbazol-4-yl)quinazolin-2-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene
CID 158517412
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

Frequently Asked Questions

What is the IUPAC name of 3-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)quinoxaline-2-carbonitrile?
The IUPAC name of 3-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)quinoxaline-2-carbonitrile (CID 130266193) is 3-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)quinoxaline-2-carbonitrile.
What is the SMILES notation for 3-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)quinoxaline-2-carbonitrile?
The canonical SMILES for 3-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)quinoxaline-2-carbonitrile is N#Cc1nc2ccccc2nc1-n1c2ccc3ccccc3c2c2c3c4ccccc4n4c5ccccc5c(cc21)c34.
What is the InChIKey of 3-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)quinoxaline-2-carbonitrile?
The InChIKey is SPZVLSLEQCQZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H19N5/c38-20-28-37(40-27-14-6-5-13-26(27)39-28)42-31-18-17-21-9-1-2-10-22(21)33(31)35-32(42)19-25-23-11-3-7-15-29(23)41-30-16-8-4-12-24(30)34(35)36(25)41/h1-19H.
What are the key properties of 3-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)quinoxaline-2-carbonitrile?
3-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)quinoxaline-2-carbonitrile has a molecular weight of 533.59 g/mol, XLogP of 8.90, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)quinoxaline-2-carbonitrile is sourced from PubChem (CID 130266193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).