4-[2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)pyrido[3,2-d]pyrimidin-4-yl]benzonitrile;3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene;3-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene;3-(4-methylquinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene

C160H90N20 — CID 160924014

About 4-[2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)pyrido[3,2-d]pyrimidin-4-yl]benzonitrile;3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene;3-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene;3-(4-methylquinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene

4-[2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)pyrido[3,2-d]pyrimidin-4-yl]benzonitrile;3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene;3-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene;3-(4-methylquinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene (PubChem CID 160924014) has the molecular formula C160H90N20 and a molecular weight of 2292.62 g/mol. Its IUPAC name is 4-[2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)pyrido[3,2-d]pyrimidin-4-yl]benzonitrile;3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene;3-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene;3-(4-methylquinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 4-[2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)pyrido[3,2-d]pyrimidin-4-yl]benzonitrile;3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene;3-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene;3-(4-methylquinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene
• PubChem CID: 160924014
• Molecular Formula: C160H90N20
• Molecular Weight: 2292.62 g/mol
• Exact Mass: 2290.77
• IUPAC Name: 4-[2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)pyrido[3,2-d]pyrimidin-4-yl]benzonitrile;3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene;3-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene;3-(4-methylquinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene
• SMILES: CC1(C)c2ccccc2-c2nc(-n3c4ccccc4c4cc5c6ccccc6n6c7cc8ccccc8cc7c(c43)c56)nc3cccc1c23.Cc1nc(-n2c3ccccc3c3cc4c5ccccc5n5c6cc7ccccc7cc6c(c32)c45)nc2ccccc12.N#Cc1ccc(-c2nc(-n3c4ccccc4c4cc5c6ccccc6n6c7cc8ccccc8cc7c(c43)c56)nc3cccnc23)cc1.[C-]#[N+]c1nc(-n2c3ccccc3c3cc4c5ccccc5n5c6cc7ccccc7cc6c(c32)c45)nc2cccnc12
• InChI: InChI=1S/C45H28N4.C42H22N6.C37H22N4.C36H18N6/c1-45(2)33-17-8-5-16-29(33)41-40-34(45)18-11-19-35(40)46-44(47-41)49-37-21-10-7-15-28(37)31-24-30-27-14-6-9-20-36(27)48-38-23-26-13-4-3-12-25(26)22-32(38)39(42(30)48)43(31)49;43-23-24-15-17-25(18-16-24)38-39-33(12-7-19-44-39)45-42(46-38)48-35-14-6-4-11-29(35)31-22-30-28-10-3-5-13-34(28)47-36-21-27-9-2-1-8-26(27)20-32(36)37(40(30)47)41(31)48;1-21-24-12-4-7-15-30(24)39-37(38-21)41-32-17-9-6-14-26(32)28-20-27-25-13-5-8-16-31(25)40-33-19-23-11-3-2-10-22(23)18-29(33)34(35(27)40)36(28)41;1-37-35-32-27(13-8-16-38-32)39-36(40-35)42-29-15-7-5-12-23(29)25-19-24-22-11-4-6-14-28(22)41-30-18-21-10-3-2-9-20(21)17-26(30)31(33(24)41)34(25)42/h3-24H,1-2H3;1-22H;2-20H,1H3;2-19H
• InChIKey: SSKGIBFARRYPHI-UHFFFAOYSA-N
• XLogP: 39.61
• TPSA: 194.41 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 5
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2292.62
LogP ≤ 5	39.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)pyrido[3,2-d]pyrimidin-4-yl]benzonitrile;3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene;3-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene;3-(4-methylquinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene?

The IUPAC name of 4-[2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)pyrido[3,2-d]pyrimidin-4-yl]benzonitrile;3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene;3-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene;3-(4-methylquinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene (CID 160924014) is 4-[2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)pyrido[3,2-d]pyrimidin-4-yl]benzonitrile;3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene;3-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene;3-(4-methylquinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene.

What is the SMILES notation for 4-[2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)pyrido[3,2-d]pyrimidin-4-yl]benzonitrile;3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene;3-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene;3-(4-methylquinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene?

The canonical SMILES for 4-[2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)pyrido[3,2-d]pyrimidin-4-yl]benzonitrile;3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene;3-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene;3-(4-methylquinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene is CC1(C)c2ccccc2-c2nc(-n3c4ccccc4c4cc5c6ccccc6n6c7cc8ccccc8cc7c(c43)c56)nc3cccc1c23.Cc1nc(-n2c3ccccc3c3cc4c5ccccc5n5c6cc7ccccc7cc6c(c32)c45)nc2ccccc12.N#Cc1ccc(-c2nc(-n3c4ccccc4c4cc5c6ccccc6n6c7cc8ccccc8cc7c(c43)c56)nc3cccnc23)cc1.[C-]#[N+]c1nc(-n2c3ccccc3c3cc4c5ccccc5n5c6cc7ccccc7cc6c(c32)c45)nc2cccnc12.

What is the InChIKey of 4-[2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)pyrido[3,2-d]pyrimidin-4-yl]benzonitrile;3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene;3-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene;3-(4-methylquinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene?

The InChIKey is SSKGIBFARRYPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4.C42H22N6.C37H22N4.C36H18N6/c1-45(2)33-17-8-5-16-29(33)41-40-34(45)18-11-19-35(40)46-44(47-41)49-37-21-10-7-15-28(37)31-24-30-27-14-6-9-20-36(27)48-38-23-26-13-4-3-12-25(26)22-32(38)39(42(30)48)43(31)49;43-23-24-15-17-25(18-16-24)38-39-33(12-7-19-44-39)45-42(46-38)48-35-14-6-4-11-29(35)31-22-30-28-10-3-5-13-34(28)47-36-21-27-9-2-1-8-26(27)20-32(36)37(40(30)47)41(31)48;1-21-24-12-4-7-15-30(24)39-37(38-21)41-32-17-9-6-14-26(32)28-20-27-25-13-5-8-16-31(25)40-33-19-23-11-3-2-10-22(23)18-29(33)34(35(27)40)36(28)41;1-37-35-32-27(13-8-16-38-32)39-36(40-35)42-29-15-7-5-12-23(29)25-19-24-22-11-4-6-14-28(22)41-30-18-21-10-3-2-9-20(21)17-26(30)31(33(24)41)34(25)42/h3-24H,1-2H3;1-22H;2-20H,1H3;2-19H.

What are the key properties of 4-[2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)pyrido[3,2-d]pyrimidin-4-yl]benzonitrile;3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene;3-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene;3-(4-methylquinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene?

4-[2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)pyrido[3,2-d]pyrimidin-4-yl]benzonitrile;3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene;3-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene;3-(4-methylquinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene has a molecular weight of 2292.62 g/mol, XLogP of 39.61, 5 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)pyrido[3,2-d]pyrimidin-4-yl]benzonitrile;3-(7,7-dimethylbenzo[e]perimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene;3-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene;3-(4-methylquinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 160924014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).