3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;10,11-diisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;4,5-diisocyano-3,6,12-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene;naphtho[2,3-f][1,7]phenanthroline;naphtho[2,3-f][4,7]phenanthroline;21-thia-13-azaheptacyclo[16.11.0.02,11.05,10.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;3,6,12-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene

C151H83N17S — CID 158360836

About 3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;10,11-diisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;4,5-diisocyano-3,6,12-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene;naphtho[2,3-f][1,7]phenanthroline;naphtho[2,3-f][4,7]phenanthroline;21-thia-13-azaheptacyclo[16.11.0.02,11.05,10.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;3,6,12-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene

3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;10,11-diisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;4,5-diisocyano-3,6,12-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene;naphtho[2,3-f][1,7]phenanthroline;naphtho[2,3-f][4,7]phenanthroline;21-thia-13-azaheptacyclo[16.11.0.02,11.05,10.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;3,6,12-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene (PubChem CID 158360836) has the molecular formula C151H83N17S and a molecular weight of 2167.51 g/mol. Its IUPAC name is 3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;10,11-diisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;4,5-diisocyano-3,6,12-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene;naphtho[2,3-f][1,7]phenanthroline;naphtho[2,3-f][4,7]phenanthroline;21-thia-13-azaheptacyclo[16.11.0.02,11.05,10.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;3,6,12-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene.

Molecular Properties

• Compound Name: 3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;10,11-diisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;4,5-diisocyano-3,6,12-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene;naphtho[2,3-f][1,7]phenanthroline;naphtho[2,3-f][4,7]phenanthroline;21-thia-13-azaheptacyclo[16.11.0.02,11.05,10.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;3,6,12-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene
• PubChem CID: 158360836
• Molecular Formula: C151H83N17S
• Molecular Weight: 2167.51 g/mol
• Exact Mass: 2165.67
• IUPAC Name: 3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;10,11-diisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;4,5-diisocyano-3,6,12-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene;naphtho[2,3-f][1,7]phenanthroline;naphtho[2,3-f][4,7]phenanthroline;21-thia-13-azaheptacyclo[16.11.0.02,11.05,10.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;3,6,12-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene
• SMILES: [C-]#[N+]c1cc2c(cc1[N+]#[C-])c1cccnc1c1cc3ccccc3cc21.[C-]#[N+]c1nc2c3cc4ccccc4cc3c3ncccc3c2nc1[N+]#[C-].c1ccc2c(c1)ccc1c3cc4c(cc3c3cccnc3c21)sc1ccccc14.c1ccc2cc3c(cc2c1)c1ccccc1c1cccnc13.c1ccc2cc3c(cc2c1)c1cccnc1c1cccnc31.c1ccc2cc3c(cc2c1)c1ncccc1c1cccnc13.c1ccc2cc3c(cc2c1)c1ncccc1c1nccnc31
• InChI: InChI=1S/C27H15NS.C23H11N3.C21H9N5.C21H13N.2C20H12N2.C19H11N3/c1-2-7-17-16(6-1)11-12-19-21-14-23-18-8-3-4-10-24(18)29-25(23)15-22(21)20-9-5-13-28-27(20)26(17)19;1-24-21-12-18-16-8-5-9-26-23(16)20-11-15-7-4-3-6-14(15)10-17(20)19(18)13-22(21)25-2;1-22-20-21(23-2)26-19-16-11-13-7-4-3-6-12(13)10-15(16)17-14(18(19)25-20)8-5-9-24-17;1-2-7-15-13-20-19(12-14(15)6-1)17-9-4-3-8-16(17)18-10-5-11-22-21(18)20;1-2-6-14-12-18-17(11-13(14)5-1)15-7-3-9-21-19(15)16-8-4-10-22-20(16)18;1-2-6-14-12-18-17(11-13(14)5-1)19-15(7-3-9-21-19)16-8-4-10-22-20(16)18;1-2-5-13-11-16-15(10-12(13)4-1)17-14(6-3-7-20-17)18-19(16)22-9-8-21-18/h1-15H;3-13H;3-11H;1-13H;2*1-12H;1-11H
• InChIKey: GTLJGPSJJSHKDV-UHFFFAOYSA-N
• XLogP: 40.80
• TPSA: 185.01 Ų
• H-Bond Acceptors: 14
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2167.51
LogP ≤ 5	40.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;10,11-diisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;4,5-diisocyano-3,6,12-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene;naphtho[2,3-f][1,7]phenanthroline;naphtho[2,3-f][4,7]phenanthroline;21-thia-13-azaheptacyclo[16.11.0.02,11.05,10.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;3,6,12-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene?

The IUPAC name of 3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;10,11-diisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;4,5-diisocyano-3,6,12-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene;naphtho[2,3-f][1,7]phenanthroline;naphtho[2,3-f][4,7]phenanthroline;21-thia-13-azaheptacyclo[16.11.0.02,11.05,10.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;3,6,12-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene (CID 158360836) is 3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;10,11-diisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;4,5-diisocyano-3,6,12-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene;naphtho[2,3-f][1,7]phenanthroline;naphtho[2,3-f][4,7]phenanthroline;21-thia-13-azaheptacyclo[16.11.0.02,11.05,10.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;3,6,12-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene.

What is the SMILES notation for 3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;10,11-diisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;4,5-diisocyano-3,6,12-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene;naphtho[2,3-f][1,7]phenanthroline;naphtho[2,3-f][4,7]phenanthroline;21-thia-13-azaheptacyclo[16.11.0.02,11.05,10.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;3,6,12-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene?

The canonical SMILES for 3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;10,11-diisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;4,5-diisocyano-3,6,12-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene;naphtho[2,3-f][1,7]phenanthroline;naphtho[2,3-f][4,7]phenanthroline;21-thia-13-azaheptacyclo[16.11.0.02,11.05,10.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;3,6,12-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene is [C-]#[N+]c1cc2c(cc1[N+]#[C-])c1cccnc1c1cc3ccccc3cc21.[C-]#[N+]c1nc2c3cc4ccccc4cc3c3ncccc3c2nc1[N+]#[C-].c1ccc2c(c1)ccc1c3cc4c(cc3c3cccnc3c21)sc1ccccc14.c1ccc2cc3c(cc2c1)c1ccccc1c1cccnc13.c1ccc2cc3c(cc2c1)c1cccnc1c1cccnc31.c1ccc2cc3c(cc2c1)c1ncccc1c1cccnc13.c1ccc2cc3c(cc2c1)c1ncccc1c1nccnc31.

What is the InChIKey of 3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;10,11-diisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;4,5-diisocyano-3,6,12-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene;naphtho[2,3-f][1,7]phenanthroline;naphtho[2,3-f][4,7]phenanthroline;21-thia-13-azaheptacyclo[16.11.0.02,11.05,10.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;3,6,12-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene?

The InChIKey is GTLJGPSJJSHKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15NS.C23H11N3.C21H9N5.C21H13N.2C20H12N2.C19H11N3/c1-2-7-17-16(6-1)11-12-19-21-14-23-18-8-3-4-10-24(18)29-25(23)15-22(21)20-9-5-13-28-27(20)26(17)19;1-24-21-12-18-16-8-5-9-26-23(16)20-11-15-7-4-3-6-14(15)10-17(20)19(18)13-22(21)25-2;1-22-20-21(23-2)26-19-16-11-13-7-4-3-6-12(13)10-15(16)17-14(18(19)25-20)8-5-9-24-17;1-2-7-15-13-20-19(12-14(15)6-1)17-9-4-3-8-16(17)18-10-5-11-22-21(18)20;1-2-6-14-12-18-17(11-13(14)5-1)15-7-3-9-21-19(15)16-8-4-10-22-20(16)18;1-2-6-14-12-18-17(11-13(14)5-1)19-15(7-3-9-21-19)16-8-4-10-22-20(16)18;1-2-5-13-11-16-15(10-12(13)4-1)17-14(6-3-7-20-17)18-19(16)22-9-8-21-18/h1-15H;3-13H;3-11H;1-13H;2*1-12H;1-11H.

What are the key properties of 3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;10,11-diisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;4,5-diisocyano-3,6,12-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene;naphtho[2,3-f][1,7]phenanthroline;naphtho[2,3-f][4,7]phenanthroline;21-thia-13-azaheptacyclo[16.11.0.02,11.05,10.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;3,6,12-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene?

3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;10,11-diisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;4,5-diisocyano-3,6,12-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene;naphtho[2,3-f][1,7]phenanthroline;naphtho[2,3-f][4,7]phenanthroline;21-thia-13-azaheptacyclo[16.11.0.02,11.05,10.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;3,6,12-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene has a molecular weight of 2167.51 g/mol, XLogP of 40.80, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;10,11-diisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;4,5-diisocyano-3,6,12-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene;naphtho[2,3-f][1,7]phenanthroline;naphtho[2,3-f][4,7]phenanthroline;21-thia-13-azaheptacyclo[16.11.0.02,11.05,10.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;3,6,12-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene is sourced from PubChem (CID 158360836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).