2-(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)pyrido[2,3-d]pyrimidine-4-carbonitrile;9-[4-(4-isocyanophenyl)pyrido[2,3-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;9-(4-methylpyrido[2,3-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;9-[4-[3-(4-phenylphenyl)quinoxalin-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;9-(4-phenylpyrido[2,3-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;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

C257H144N30 — CID 159862951

About 2-(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)pyrido[2,3-d]pyrimidine-4-carbonitrile;9-[4-(4-isocyanophenyl)pyrido[2,3-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;9-(4-methylpyrido[2,3-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;9-[4-[3-(4-phenylphenyl)quinoxalin-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;9-(4-phenylpyrido[2,3-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;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

2-(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)pyrido[2,3-d]pyrimidine-4-carbonitrile;9-[4-(4-isocyanophenyl)pyrido[2,3-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;9-(4-methylpyrido[2,3-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;9-[4-[3-(4-phenylphenyl)quinoxalin-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;9-(4-phenylpyrido[2,3-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;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 (PubChem CID 159862951) has the molecular formula C257H144N30 and a molecular weight of 3652.19 g/mol. Its IUPAC name is 2-(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)pyrido[2,3-d]pyrimidine-4-carbonitrile;9-[4-(4-isocyanophenyl)pyrido[2,3-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;9-(4-methylpyrido[2,3-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;9-[4-[3-(4-phenylphenyl)quinoxalin-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;9-(4-phenylpyrido[2,3-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;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.

Molecular Properties

• Compound Name: 2-(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)pyrido[2,3-d]pyrimidine-4-carbonitrile;9-[4-(4-isocyanophenyl)pyrido[2,3-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;9-(4-methylpyrido[2,3-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;9-[4-[3-(4-phenylphenyl)quinoxalin-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;9-(4-phenylpyrido[2,3-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;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
• PubChem CID: 159862951
• Molecular Formula: C257H144N30
• Molecular Weight: 3652.19 g/mol
• Exact Mass: 3649.22
• IUPAC Name: 2-(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)pyrido[2,3-d]pyrimidine-4-carbonitrile;9-[4-(4-isocyanophenyl)pyrido[2,3-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;9-(4-methylpyrido[2,3-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;9-[4-[3-(4-phenylphenyl)quinoxalin-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;9-(4-phenylpyrido[2,3-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;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
• SMILES: Cc1nc(-n2c3ccccc3c3c4c5cc6ccccc6cc5n5c6ccccc6c(cc32)c45)nc2ncccc12.N#Cc1nc(-n2c3ccccc3c3c4c5cc6ccccc6cc5n5c6ccccc6c(cc32)c45)nc2ncccc12.[C-]#[N+]c1ccc(-c2nc(-n3c4ccccc4c4c5c6cc7ccccc7cc6n6c7ccccc7c(cc43)c56)nc3ncccc23)cc1.c1ccc(-c2ccc(-c3nc4ccccc4nc3-c3ccc(-n4c5ccccc5c5c6c7cc8ccccc8cc7n7c8ccccc8c(cc54)c67)cc3)cc2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4c5c6cc7ccccc7cc6n6c7ccccc7c(cc43)c56)nc3ncccc23)cc1.c1ccc(-c2nc3ccccc3nc2-c2ccc(-n3c4ccccc4c4c5c6cc7ccccc7cc6n6c7ccccc7c(cc43)c56)cc2)cc1
• InChI: InChI=1S/C54H32N4.C48H28N4.C42H22N6.C41H23N5.C36H18N6.C36H21N5/c1-2-12-33(13-3-1)34-22-24-35(25-23-34)52-53(56-45-19-9-8-18-44(45)55-52)36-26-28-39(29-27-36)57-47-21-11-7-17-41(47)50-49(57)32-42-40-16-6-10-20-46(40)58-48-31-38-15-5-4-14-37(38)30-43(48)51(50)54(42)58;1-2-12-29(13-3-1)46-47(50-39-19-9-8-18-38(39)49-46)30-22-24-33(25-23-30)51-41-21-11-7-17-35(41)44-43(51)28-36-34-16-6-10-20-40(34)52-42-27-32-15-5-4-14-31(32)26-37(42)45(44)48(36)52;1-43-27-18-16-24(17-19-27)39-30-13-8-20-44-41(30)46-42(45-39)48-34-15-7-5-12-29(34)37-36(48)23-31-28-11-4-6-14-33(28)47-35-22-26-10-3-2-9-25(26)21-32(35)38(37)40(31)47;1-2-11-24(12-3-1)38-29-17-10-20-42-40(29)44-41(43-38)46-33-19-9-7-16-28(33)36-35(46)23-30-27-15-6-8-18-32(27)45-34-22-26-14-5-4-13-25(26)21-31(34)37(36)39(30)45;37-19-27-23-12-7-15-38-35(23)40-36(39-27)42-29-14-6-4-11-24(29)32-31(42)18-25-22-10-3-5-13-28(22)41-30-17-21-9-2-1-8-20(21)16-26(30)33(32)34(25)41;1-20-23-13-8-16-37-35(23)39-36(38-20)41-29-15-7-5-12-25(29)32-31(41)19-26-24-11-4-6-14-28(24)40-30-18-22-10-3-2-9-21(22)17-27(30)33(32)34(26)40/h1-32H;1-28H;2-23H;1-23H;1-18H;2-19H,1H3
• InChIKey: NRJMSEORVLFLOB-UHFFFAOYSA-N
• XLogP: 64.16
• TPSA: 290.43 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 13
• Heavy Atoms: 287
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3652.19
LogP ≤ 5	64.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(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)pyrido[2,3-d]pyrimidine-4-carbonitrile;9-[4-(4-isocyanophenyl)pyrido[2,3-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;9-(4-methylpyrido[2,3-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;9-[4-[3-(4-phenylphenyl)quinoxalin-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;9-(4-phenylpyrido[2,3-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;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?

The IUPAC name of 2-(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)pyrido[2,3-d]pyrimidine-4-carbonitrile;9-[4-(4-isocyanophenyl)pyrido[2,3-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;9-(4-methylpyrido[2,3-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;9-[4-[3-(4-phenylphenyl)quinoxalin-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;9-(4-phenylpyrido[2,3-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;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 159862951) is 2-(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)pyrido[2,3-d]pyrimidine-4-carbonitrile;9-[4-(4-isocyanophenyl)pyrido[2,3-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;9-(4-methylpyrido[2,3-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;9-[4-[3-(4-phenylphenyl)quinoxalin-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;9-(4-phenylpyrido[2,3-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;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.

What is the SMILES notation for 2-(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)pyrido[2,3-d]pyrimidine-4-carbonitrile;9-[4-(4-isocyanophenyl)pyrido[2,3-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;9-(4-methylpyrido[2,3-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;9-[4-[3-(4-phenylphenyl)quinoxalin-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;9-(4-phenylpyrido[2,3-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;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?

The canonical SMILES for 2-(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)pyrido[2,3-d]pyrimidine-4-carbonitrile;9-[4-(4-isocyanophenyl)pyrido[2,3-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;9-(4-methylpyrido[2,3-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;9-[4-[3-(4-phenylphenyl)quinoxalin-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;9-(4-phenylpyrido[2,3-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;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 is Cc1nc(-n2c3ccccc3c3c4c5cc6ccccc6cc5n5c6ccccc6c(cc32)c45)nc2ncccc12.N#Cc1nc(-n2c3ccccc3c3c4c5cc6ccccc6cc5n5c6ccccc6c(cc32)c45)nc2ncccc12.[C-]#[N+]c1ccc(-c2nc(-n3c4ccccc4c4c5c6cc7ccccc7cc6n6c7ccccc7c(cc43)c56)nc3ncccc23)cc1.c1ccc(-c2ccc(-c3nc4ccccc4nc3-c3ccc(-n4c5ccccc5c5c6c7cc8ccccc8cc7n7c8ccccc8c(cc54)c67)cc3)cc2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4c5c6cc7ccccc7cc6n6c7ccccc7c(cc43)c56)nc3ncccc23)cc1.c1ccc(-c2nc3ccccc3nc2-c2ccc(-n3c4ccccc4c4c5c6cc7ccccc7cc6n6c7ccccc7c(cc43)c56)cc2)cc1.

What is the InChIKey of 2-(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)pyrido[2,3-d]pyrimidine-4-carbonitrile;9-[4-(4-isocyanophenyl)pyrido[2,3-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;9-(4-methylpyrido[2,3-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;9-[4-[3-(4-phenylphenyl)quinoxalin-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;9-(4-phenylpyrido[2,3-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;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?

The InChIKey is NRJMSEORVLFLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4.C48H28N4.C42H22N6.C41H23N5.C36H18N6.C36H21N5/c1-2-12-33(13-3-1)34-22-24-35(25-23-34)52-53(56-45-19-9-8-18-44(45)55-52)36-26-28-39(29-27-36)57-47-21-11-7-17-41(47)50-49(57)32-42-40-16-6-10-20-46(40)58-48-31-38-15-5-4-14-37(38)30-43(48)51(50)54(42)58;1-2-12-29(13-3-1)46-47(50-39-19-9-8-18-38(39)49-46)30-22-24-33(25-23-30)51-41-21-11-7-17-35(41)44-43(51)28-36-34-16-6-10-20-40(34)52-42-27-32-15-5-4-14-31(32)26-37(42)45(44)48(36)52;1-43-27-18-16-24(17-19-27)39-30-13-8-20-44-41(30)46-42(45-39)48-34-15-7-5-12-29(34)37-36(48)23-31-28-11-4-6-14-33(28)47-35-22-26-10-3-2-9-25(26)21-32(35)38(37)40(31)47;1-2-11-24(12-3-1)38-29-17-10-20-42-40(29)44-41(43-38)46-33-19-9-7-16-28(33)36-35(46)23-30-27-15-6-8-18-32(27)45-34-22-26-14-5-4-13-25(26)21-31(34)37(36)39(30)45;37-19-27-23-12-7-15-38-35(23)40-36(39-27)42-29-14-6-4-11-24(29)32-31(42)18-25-22-10-3-5-13-28(22)41-30-17-21-9-2-1-8-20(21)16-26(30)33(32)34(25)41;1-20-23-13-8-16-37-35(23)39-36(38-20)41-29-15-7-5-12-25(29)32-31(41)19-26-24-11-4-6-14-28(24)40-30-18-22-10-3-2-9-21(22)17-27(30)33(32)34(26)40/h1-32H;1-28H;2-23H;1-23H;1-18H;2-19H,1H3.

What are the key properties of 2-(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)pyrido[2,3-d]pyrimidine-4-carbonitrile;9-[4-(4-isocyanophenyl)pyrido[2,3-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;9-(4-methylpyrido[2,3-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;9-[4-[3-(4-phenylphenyl)quinoxalin-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;9-(4-phenylpyrido[2,3-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;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?

2-(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)pyrido[2,3-d]pyrimidine-4-carbonitrile;9-[4-(4-isocyanophenyl)pyrido[2,3-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;9-(4-methylpyrido[2,3-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;9-[4-[3-(4-phenylphenyl)quinoxalin-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;9-(4-phenylpyrido[2,3-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;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 has a molecular weight of 3652.19 g/mol, XLogP of 64.16, 13 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(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)pyrido[2,3-d]pyrimidine-4-carbonitrile;9-[4-(4-isocyanophenyl)pyrido[2,3-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;9-(4-methylpyrido[2,3-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;9-[4-[3-(4-phenylphenyl)quinoxalin-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;9-(4-phenylpyrido[2,3-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;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 is sourced from PubChem (CID 159862951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).