4-[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)-7-[3-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-19-yl]quinoxalin-2-yl]benzonitrile

C84H44N10 — CID 138709198

About 4-[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)-7-[3-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-19-yl]quinoxalin-2-yl]benzonitrile

4-[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)-7-[3-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-19-yl]quinoxalin-2-yl]benzonitrile (PubChem CID 138709198) has the molecular formula C84H44N10 and a molecular weight of 1193.35 g/mol. Its IUPAC name is 4-[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)-7-[3-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-19-yl]quinoxalin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[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)-7-[3-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-19-yl]quinoxalin-2-yl]benzonitrile
• PubChem CID: 138709198
• Molecular Formula: C84H44N10
• Molecular Weight: 1193.35 g/mol
• Exact Mass: 1192.38
• IUPAC Name: 4-[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)-7-[3-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-19-yl]quinoxalin-2-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2nc3cc(-c4ccc5c(c4)c4cc6c7ccc8ccccc8c7n(-c7nc(-c8ccccc8)c8cccnc8n7)c6c6c7ccccc7n5c46)ccc3nc2-n2c3c4ccccc4ccc3c3cc4c5ccccc5n5c6ccccc6c(c32)c45)cc1
• InChI: InChI=1S/C84H44N10/c85-45-46-28-30-50(31-29-46)75-83(93-76-53-19-6-4-15-47(53)32-36-56(76)63-43-62-55-21-8-11-25-68(55)91-69-26-12-9-22-58(69)72(78(62)91)80(63)93)88-66-38-34-52(42-67(66)87-75)51-35-39-71-61(41-51)65-44-64-57-37-33-48-16-5-7-20-54(48)77(57)94(81(64)73-59-23-10-13-27-70(59)92(71)79(65)73)84-89-74(49-17-2-1-3-18-49)60-24-14-40-86-82(60)90-84/h1-44H
• InChIKey: YARACFAFTMGCOM-UHFFFAOYSA-N
• XLogP: 20.64
• TPSA: 106.92 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1193.35
LogP ≤ 5	20.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[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)-7-[3-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-19-yl]quinoxalin-2-yl]benzonitrile?

The IUPAC name of 4-[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)-7-[3-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-19-yl]quinoxalin-2-yl]benzonitrile (CID 138709198) is 4-[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)-7-[3-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-19-yl]quinoxalin-2-yl]benzonitrile.

What is the SMILES notation for 4-[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)-7-[3-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-19-yl]quinoxalin-2-yl]benzonitrile?

The canonical SMILES for 4-[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)-7-[3-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-19-yl]quinoxalin-2-yl]benzonitrile is N#Cc1ccc(-c2nc3cc(-c4ccc5c(c4)c4cc6c7ccc8ccccc8c7n(-c7nc(-c8ccccc8)c8cccnc8n7)c6c6c7ccccc7n5c46)ccc3nc2-n2c3c4ccccc4ccc3c3cc4c5ccccc5n5c6ccccc6c(c32)c45)cc1.

What is the InChIKey of 4-[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)-7-[3-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-19-yl]quinoxalin-2-yl]benzonitrile?

The InChIKey is YARACFAFTMGCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H44N10/c85-45-46-28-30-50(31-29-46)75-83(93-76-53-19-6-4-15-47(53)32-36-56(76)63-43-62-55-21-8-11-25-68(55)91-69-26-12-9-22-58(69)72(78(62)91)80(63)93)88-66-38-34-52(42-67(66)87-75)51-35-39-71-61(41-51)65-44-64-57-37-33-48-16-5-7-20-54(48)77(57)94(81(64)73-59-23-10-13-27-70(59)92(71)79(65)73)84-89-74(49-17-2-1-3-18-49)60-24-14-40-86-82(60)90-84/h1-44H.

What are the key properties of 4-[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)-7-[3-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-19-yl]quinoxalin-2-yl]benzonitrile?

4-[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)-7-[3-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-19-yl]quinoxalin-2-yl]benzonitrile has a molecular weight of 1193.35 g/mol, XLogP of 20.64, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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)-7-[3-(4-phenylpyrido[2,3-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1,4(13),5,7,9,11,14,16(30),17(22),18,20,24,26,28-tetradecaen-19-yl]quinoxalin-2-yl]benzonitrile is sourced from PubChem (CID 138709198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).