4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;biphenylene;3-bromo-4-phenylpyridine;5-carbazol-9-yl-4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;5-chloro-4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;4-hydroxy-4-azoniapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;phosphoryl trichloride

C127H83BrCl4N6O2P+ — CID 161079363

About 4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;biphenylene;3-bromo-4-phenylpyridine;5-carbazol-9-yl-4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;5-chloro-4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;4-hydroxy-4-azoniapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;phosphoryl trichloride

4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;biphenylene;3-bromo-4-phenylpyridine;5-carbazol-9-yl-4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;5-chloro-4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;4-hydroxy-4-azoniapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;phosphoryl trichloride (PubChem CID 161079363) has the molecular formula C127H83BrCl4N6O2P+ and a molecular weight of 1977.79 g/mol. Its IUPAC name is 4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;biphenylene;3-bromo-4-phenylpyridine;5-carbazol-9-yl-4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;5-chloro-4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;4-hydroxy-4-azoniapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;phosphoryl trichloride.

Molecular Properties

• Compound Name: 4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;biphenylene;3-bromo-4-phenylpyridine;5-carbazol-9-yl-4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;5-chloro-4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;4-hydroxy-4-azoniapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;phosphoryl trichloride
• PubChem CID: 161079363
• Molecular Formula: C127H83BrCl4N6O2P+
• Molecular Weight: 1977.79 g/mol
• Exact Mass: 1973.42
• IUPAC Name: 4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;biphenylene;3-bromo-4-phenylpyridine;5-carbazol-9-yl-4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;5-chloro-4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;4-hydroxy-4-azoniapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;phosphoryl trichloride
• SMILES: Brc1cnccc1-c1ccccc1.Clc1cc2c(cn1)-c1ccccc1-c1ccccc1-c1ccccc1-2.O=P(Cl)(Cl)Cl.O[n+]1ccc2c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-2.c1ccc2c(c1)-c1ccccc1-2.c1ccc2c(c1)-c1ccccc1-c1ccncc1-c1ccccc1-2.c1ccc2c(c1)-c1ccccc1-c1cnc(-n3c4ccccc4c4ccccc43)cc1-c1ccccc1-2
• InChI: InChI=1S/C35H22N2.C23H14ClN.C23H16NO.C23H15N.C12H8.C11H8BrN.Cl3OP/c1-2-12-24-23(11-1)25-13-3-5-15-27(25)31-21-35(36-22-32(31)28-16-6-4-14-26(24)28)37-33-19-9-7-17-29(33)30-18-8-10-20-34(30)37;24-23-13-21-19-11-5-3-9-17(19)15-7-1-2-8-16(15)18-10-4-6-12-20(18)22(21)14-25-23;25-24-14-13-22-20-11-4-3-9-18(20)16-7-1-2-8-17(16)19-10-5-6-12-21(19)23(22)15-24;1-2-8-17-16(7-1)18-9-3-4-11-20(18)22-13-14-24-15-23(22)21-12-6-5-10-19(17)21;1-2-6-10-9(5-1)11-7-3-4-8-12(10)11;12-11-8-13-7-6-10(11)9-4-2-1-3-5-9;1-5(2,3)4/h1-22H;1-14H;1-15,25H;1-15H;1-8H;1-8H;/q;;+1;;;;/b25-23-,26-24-,31-27-,32-28-;17-15-,18-16-,21-19-,22-20-;2*18-16-,19-17-,22-20-,23-21-
• InChIKey: UFRXNLBSLBXEKF-JJEFDVFSSA-N
• XLogP: 36.79
• TPSA: 97.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1977.79
LogP ≤ 5	36.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;biphenylene;3-bromo-4-phenylpyridine;5-carbazol-9-yl-4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;5-chloro-4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;4-hydroxy-4-azoniapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;phosphoryl trichloride?

The IUPAC name of 4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;biphenylene;3-bromo-4-phenylpyridine;5-carbazol-9-yl-4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;5-chloro-4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;4-hydroxy-4-azoniapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;phosphoryl trichloride (CID 161079363) is 4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;biphenylene;3-bromo-4-phenylpyridine;5-carbazol-9-yl-4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;5-chloro-4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;4-hydroxy-4-azoniapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;phosphoryl trichloride.

What is the SMILES notation for 4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;biphenylene;3-bromo-4-phenylpyridine;5-carbazol-9-yl-4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;5-chloro-4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;4-hydroxy-4-azoniapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;phosphoryl trichloride?

The canonical SMILES for 4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;biphenylene;3-bromo-4-phenylpyridine;5-carbazol-9-yl-4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;5-chloro-4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;4-hydroxy-4-azoniapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;phosphoryl trichloride is Brc1cnccc1-c1ccccc1.Clc1cc2c(cn1)-c1ccccc1-c1ccccc1-c1ccccc1-2.O=P(Cl)(Cl)Cl.O[n+]1ccc2c(c1)-c1ccccc1-c1ccccc1-c1ccccc1-2.c1ccc2c(c1)-c1ccccc1-2.c1ccc2c(c1)-c1ccccc1-c1ccncc1-c1ccccc1-2.c1ccc2c(c1)-c1ccccc1-c1cnc(-n3c4ccccc4c4ccccc43)cc1-c1ccccc1-2.

What is the InChIKey of 4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;biphenylene;3-bromo-4-phenylpyridine;5-carbazol-9-yl-4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;5-chloro-4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;4-hydroxy-4-azoniapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;phosphoryl trichloride?

The InChIKey is UFRXNLBSLBXEKF-JJEFDVFSSA-N. The full InChI is InChI=1S/C35H22N2.C23H14ClN.C23H16NO.C23H15N.C12H8.C11H8BrN.Cl3OP/c1-2-12-24-23(11-1)25-13-3-5-15-27(25)31-21-35(36-22-32(31)28-16-6-4-14-26(24)28)37-33-19-9-7-17-29(33)30-18-8-10-20-34(30)37;24-23-13-21-19-11-5-3-9-17(19)15-7-1-2-8-16(15)18-10-4-6-12-20(18)22(21)14-25-23;25-24-14-13-22-20-11-4-3-9-18(20)16-7-1-2-8-17(16)19-10-5-6-12-21(19)23(22)15-24;1-2-8-17-16(7-1)18-9-3-4-11-20(18)22-13-14-24-15-23(22)21-12-6-5-10-19(17)21;1-2-6-10-9(5-1)11-7-3-4-8-12(10)11;12-11-8-13-7-6-10(11)9-4-2-1-3-5-9;1-5(2,3)4/h1-22H;1-14H;1-15,25H;1-15H;1-8H;1-8H;/q;;+1;;;;/b25-23-,26-24-,31-27-,32-28-;17-15-,18-16-,21-19-,22-20-;2*18-16-,19-17-,22-20-,23-21-;;;.

What are the key properties of 4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;biphenylene;3-bromo-4-phenylpyridine;5-carbazol-9-yl-4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;5-chloro-4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;4-hydroxy-4-azoniapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;phosphoryl trichloride?

4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;biphenylene;3-bromo-4-phenylpyridine;5-carbazol-9-yl-4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;5-chloro-4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;4-hydroxy-4-azoniapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;phosphoryl trichloride has a molecular weight of 1977.79 g/mol, XLogP of 36.79, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;biphenylene;3-bromo-4-phenylpyridine;5-carbazol-9-yl-4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;5-chloro-4-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene;4-hydroxy-4-azoniapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2(7),3,5,8,10,12,14,16,18,20,22-dodecaene;phosphoryl trichloride is sourced from PubChem (CID 161079363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).