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

C37H19N5 — CID 130266533

IUPAC3-(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
SMILESN#Cc1nc2ccccc2nc1-n1c2ccccc2c2c3c4cc5ccccc5cc4n4c5ccccc5c(cc21)c34
InChIInChI=1S/C37H19N5/c38-20-29-37(40-28-14-6-5-13-27(28)39-29)42-31-16-8-4-12-24(31)34-33(42)19-25-23-11-3-7-15-30(23)41-32-18-22-10-2-1-9-21(22)17-26(32)35(34)36(25)41/h1-19H
InChIKeyGLLWSUAWCJEHEN-UHFFFAOYSA-N
MW533.59 g/mol
LogP8.90
Rot. Bonds1

About 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

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 (PubChem CID 130266533) has the molecular formula C37H19N5 and a molecular weight of 533.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID130266533
Molecular FormulaC37H19N5
Molecular Weight533.59 g/mol
Exact Mass533.16
IUPAC Name3-(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
SMILESN#Cc1nc2ccccc2nc1-n1c2ccccc2c2c3c4cc5ccccc5cc4n4c5ccccc5c(cc21)c34
InChIInChI=1S/C37H19N5/c38-20-29-37(40-28-14-6-5-13-27(28)39-29)42-31-16-8-4-12-24(31)34-33(42)19-25-23-11-3-7-15-30(23)41-32-18-22-10-2-1-9-21(22)17-26(32)35(34)36(25)41/h1-19H
InChIKeyGLLWSUAWCJEHEN-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-(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 with MolForge

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Related Compounds

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
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
9-[4-(3-phenylquinoxalin-2-yl)phenyl]-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-tetradecaene
CID 130259806
9-pyrido[3,2-d]pyrimidin-2-yl-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-tetradecaene
CID 130258929
9-[4-(9-phenylcarbazol-2-yl)phthalazin-1-yl]-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-tetradecaene
CID 130258979
27-(4-naphthalen-1-ylquinazolin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene
CID 130258189
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-(2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene
CID 130259435
13-(4-isocyanoquinazolin-2-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene
CID 140799304
27-(4-carbazol-9-ylquinazolin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene;27-(4-phenanthren-9-ylquinazolin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene;27-[4-(4-phenylphenyl)quinazolin-2-yl]-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene
CID 161463062
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-(2-carbazol-9-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene;13-(2-naphthalen-1-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene;13-(2-naphthalen-2-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene
CID 162208816

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1nc2ccccc2nc1-n1c2ccccc2c2c3c4cc5ccccc5cc4n4c5ccccc5c(cc21)c34.
What is the InChIKey of 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?
The InChIKey is GLLWSUAWCJEHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H19N5/c38-20-29-37(40-28-14-6-5-13-27(28)39-29)42-31-16-8-4-12-24(31)34-33(42)19-25-23-11-3-7-15-30(23)41-32-18-22-10-2-1-9-21(22)17-26(32)35(34)36(25)41/h1-19H.
What are the key properties of 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?
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 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-(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 is sourced from PubChem (CID 130266533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).