4-[3-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)quinoxalin-2-yl]benzonitrile;3-(3-isocyanoquinoxalin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(3-phenylquinoxalin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene

C163H89N19 — CID 159024008

About 4-[3-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)quinoxalin-2-yl]benzonitrile;3-(3-isocyanoquinoxalin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(3-phenylquinoxalin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene

4-[3-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)quinoxalin-2-yl]benzonitrile;3-(3-isocyanoquinoxalin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(3-phenylquinoxalin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene (PubChem CID 159024008) has the molecular formula C163H89N19 and a molecular weight of 2313.64 g/mol. Its IUPAC name is 4-[3-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)quinoxalin-2-yl]benzonitrile;3-(3-isocyanoquinoxalin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(3-phenylquinoxalin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 4-[3-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)quinoxalin-2-yl]benzonitrile;3-(3-isocyanoquinoxalin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(3-phenylquinoxalin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
• PubChem CID: 159024008
• Molecular Formula: C163H89N19
• Molecular Weight: 2313.64 g/mol
• Exact Mass: 2311.75
• IUPAC Name: 4-[3-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)quinoxalin-2-yl]benzonitrile;3-(3-isocyanoquinoxalin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(3-phenylquinoxalin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
• SMILES: N#Cc1ccc(-c2nc3ccccc3nc2-n2c3ccc4ccccc4c3c3cc4c5ccccc5n5c6ccccc6c(c32)c45)cc1.[C-]#[N+]c1nc2ccccc2nc1-n1c2ccc3ccccc3c2c2cc3c4ccccc4n4c5ccccc5c(c21)c34.c1ccc(-c2nc(-n3c4ccc5ccccc5c4c4cc5c6ccccc6n6c7ccccc7c(c43)c56)nc3ncccc23)cc1.c1ccc(-c2nc3ccccc3nc2-n2c3ccc4ccccc4c3c3cc4c5ccccc5n5c6ccccc6c(c32)c45)cc1
• InChI: InChI=1S/C43H23N5.C42H24N4.C41H23N5.C37H19N5/c44-24-25-17-19-27(20-18-25)40-43(46-34-14-6-5-13-33(34)45-40)48-37-22-21-26-9-1-2-10-28(26)38(37)32-23-31-29-11-3-7-15-35(29)47-36-16-8-4-12-30(36)39(41(31)47)42(32)48;1-2-13-26(14-3-1)39-42(44-33-19-9-8-18-32(33)43-39)46-36-23-22-25-12-4-5-15-27(25)37(36)31-24-30-28-16-6-10-20-34(28)45-35-21-11-7-17-29(35)38(40(30)45)41(31)46;1-2-12-25(13-3-1)37-29-17-10-22-42-40(29)44-41(43-37)46-34-21-20-24-11-4-5-14-26(24)35(34)31-23-30-27-15-6-8-18-32(27)45-33-19-9-7-16-28(33)36(38(30)45)39(31)46;1-38-36-37(40-28-15-7-6-14-27(28)39-36)42-31-19-18-21-10-2-3-11-22(21)32(31)26-20-25-23-12-4-8-16-29(23)41-30-17-9-5-13-24(30)33(34(25)41)35(26)42/h1-23H;1-24H;1-23H;2-20H
• InChIKey: JUBIBDWETZPZOL-UHFFFAOYSA-N
• XLogP: 40.94
• TPSA: 181.52 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2313.64
LogP ≤ 5	40.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)quinoxalin-2-yl]benzonitrile;3-(3-isocyanoquinoxalin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(3-phenylquinoxalin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene?

The IUPAC name of 4-[3-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)quinoxalin-2-yl]benzonitrile;3-(3-isocyanoquinoxalin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(3-phenylquinoxalin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene (CID 159024008) is 4-[3-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)quinoxalin-2-yl]benzonitrile;3-(3-isocyanoquinoxalin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(3-phenylquinoxalin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene.

What is the SMILES notation for 4-[3-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)quinoxalin-2-yl]benzonitrile;3-(3-isocyanoquinoxalin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(3-phenylquinoxalin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene?

The canonical SMILES for 4-[3-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)quinoxalin-2-yl]benzonitrile;3-(3-isocyanoquinoxalin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(3-phenylquinoxalin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene is N#Cc1ccc(-c2nc3ccccc3nc2-n2c3ccc4ccccc4c3c3cc4c5ccccc5n5c6ccccc6c(c32)c45)cc1.[C-]#[N+]c1nc2ccccc2nc1-n1c2ccc3ccccc3c2c2cc3c4ccccc4n4c5ccccc5c(c21)c34.c1ccc(-c2nc(-n3c4ccc5ccccc5c4c4cc5c6ccccc6n6c7ccccc7c(c43)c56)nc3ncccc23)cc1.c1ccc(-c2nc3ccccc3nc2-n2c3ccc4ccccc4c3c3cc4c5ccccc5n5c6ccccc6c(c32)c45)cc1.

What is the InChIKey of 4-[3-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)quinoxalin-2-yl]benzonitrile;3-(3-isocyanoquinoxalin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(3-phenylquinoxalin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene?

The InChIKey is JUBIBDWETZPZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H23N5.C42H24N4.C41H23N5.C37H19N5/c44-24-25-17-19-27(20-18-25)40-43(46-34-14-6-5-13-33(34)45-40)48-37-22-21-26-9-1-2-10-28(26)38(37)32-23-31-29-11-3-7-15-35(29)47-36-16-8-4-12-30(36)39(41(31)47)42(32)48;1-2-13-26(14-3-1)39-42(44-33-19-9-8-18-32(33)43-39)46-36-23-22-25-12-4-5-15-27(25)37(36)31-24-30-28-16-6-10-20-34(28)45-35-21-11-7-17-29(35)38(40(30)45)41(31)46;1-2-12-25(13-3-1)37-29-17-10-22-42-40(29)44-41(43-37)46-34-21-20-24-11-4-5-14-26(24)35(34)31-23-30-27-15-6-8-18-32(27)45-33-19-9-7-16-28(33)36(38(30)45)39(31)46;1-38-36-37(40-28-15-7-6-14-27(28)39-36)42-31-19-18-21-10-2-3-11-22(21)32(31)26-20-25-23-12-4-8-16-29(23)41-30-17-9-5-13-24(30)33(34(25)41)35(26)42/h1-23H;1-24H;1-23H;2-20H.

What are the key properties of 4-[3-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)quinoxalin-2-yl]benzonitrile;3-(3-isocyanoquinoxalin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(3-phenylquinoxalin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene?

4-[3-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)quinoxalin-2-yl]benzonitrile;3-(3-isocyanoquinoxalin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(3-phenylquinoxalin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene has a molecular weight of 2313.64 g/mol, XLogP of 40.94, 7 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaen-3-yl)quinoxalin-2-yl]benzonitrile;3-(3-isocyanoquinoxalin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(3-phenylquinoxalin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene is sourced from PubChem (CID 159024008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).