18-(6-naphthalen-2-ylnaphthalen-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene

C81H56BF3N8O5S — CID 157063158

About 18-(6-naphthalen-2-ylnaphthalen-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene

18-(6-naphthalen-2-ylnaphthalen-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene (PubChem CID 157063158) has the molecular formula C81H56BF3N8O5S and a molecular weight of 1321.26 g/mol. Its IUPAC name is 18-(6-naphthalen-2-ylnaphthalen-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene.

Molecular Properties

• Compound Name: 18-(6-naphthalen-2-ylnaphthalen-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene
• PubChem CID: 157063158
• Molecular Formula: C81H56BF3N8O5S
• Molecular Weight: 1321.26 g/mol
• Exact Mass: 1320.41
• IUPAC Name: 18-(6-naphthalen-2-ylnaphthalen-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene
• SMILES: CC1(C)OB(c2ccc3c(c2)nc2c4cccnc4c4ccncc4n32)OC1(C)C.O=S(=O)(Oc1ccc2cc(-c3ccc4ccccc4c3)ccc2c1)C(F)(F)F.c1ccc2cc(-c3ccc4cc(-c5ccc6c(c5)nc5c7cccnc7c7ccncc7n65)ccc4c3)ccc2c1
• InChI: InChI=1S/C37H22N4.C23H21BN4O2.C21H13F3O3S/c1-2-5-24-18-25(8-7-23(24)4-1)26-9-10-28-20-29(12-11-27(28)19-26)30-13-14-34-33(21-30)40-37-32-6-3-16-39-36(32)31-15-17-38-22-35(31)41(34)37;1-22(2)23(3,4)30-24(29-22)14-7-8-18-17(12-14)27-21-16-6-5-10-26-20(16)15-9-11-25-13-19(15)28(18)21;22-21(23,24)28(25,26)27-20-10-9-18-12-17(7-8-19(18)13-20)16-6-5-14-3-1-2-4-15(14)11-16/h1-22H;5-13H,1-4H3;1-13H
• InChIKey: ABODSCYNFBMQSZ-UHFFFAOYSA-N
• XLogP: 19.00
• TPSA: 147.99 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1321.26
LogP ≤ 5	19.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-(6-naphthalen-2-ylnaphthalen-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene?

The IUPAC name of 18-(6-naphthalen-2-ylnaphthalen-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene (CID 157063158) is 18-(6-naphthalen-2-ylnaphthalen-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene.

What is the SMILES notation for 18-(6-naphthalen-2-ylnaphthalen-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene?

The canonical SMILES for 18-(6-naphthalen-2-ylnaphthalen-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene is CC1(C)OB(c2ccc3c(c2)nc2c4cccnc4c4ccncc4n32)OC1(C)C.O=S(=O)(Oc1ccc2cc(-c3ccc4ccccc4c3)ccc2c1)C(F)(F)F.c1ccc2cc(-c3ccc4cc(-c5ccc6c(c5)nc5c7cccnc7c7ccncc7n65)ccc4c3)ccc2c1.

What is the InChIKey of 18-(6-naphthalen-2-ylnaphthalen-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene?

The InChIKey is ABODSCYNFBMQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N4.C23H21BN4O2.C21H13F3O3S/c1-2-5-24-18-25(8-7-23(24)4-1)26-9-10-28-20-29(12-11-27(28)19-26)30-13-14-34-33(21-30)40-37-32-6-3-16-39-36(32)31-15-17-38-22-35(31)41(34)37;1-22(2)23(3,4)30-24(29-22)14-7-8-18-17(12-14)27-21-16-6-5-10-26-20(16)15-9-11-25-13-19(15)28(18)21;22-21(23,24)28(25,26)27-20-10-9-18-12-17(7-8-19(18)13-20)16-6-5-14-3-1-2-4-15(14)11-16/h1-22H;5-13H,1-4H3;1-13H.

What are the key properties of 18-(6-naphthalen-2-ylnaphthalen-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene?

18-(6-naphthalen-2-ylnaphthalen-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene has a molecular weight of 1321.26 g/mol, XLogP of 19.00, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(6-naphthalen-2-ylnaphthalen-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15(20),16,18-decaene is sourced from PubChem (CID 157063158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).