5-(6-naphthalen-2-ylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C85H60BF3N4O5S — CID 158199975

IUPAC5-(6-naphthalen-2-ylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESCC1(C)OB(c2ccc3c(c2)c2ccccc2n2c4ccccc4nc32)OC1(C)C.O=S(=O)(Oc1ccc2cc(-c3ccc4ccccc4c3)ccc2c1)C(F)(F)F.c1ccc2cc(-c3ccc4cc(-c5ccc6c(c5)c5ccccc5n5c7ccccc7nc65)ccc4c3)ccc2c1
InChIInChI=1S/C39H24N2.C25H23BN2O2.C21H13F3O3S/c1-2-8-26-21-27(14-13-25(26)7-1)28-15-16-30-23-31(18-17-29(30)22-28)32-19-20-34-35(24-32)33-9-3-5-11-37(33)41-38-12-6-4-10-36(38)40-39(34)41;1-24(2)25(3,4)30-26(29-24)16-13-14-18-19(15-16)17-9-5-7-11-21(17)28-22-12-8-6-10-20(22)27-23(18)28;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/h1-24H;5-15H,1-4H3;1-13H
InChIKeyGAUSTDGTWYUZMO-UHFFFAOYSA-N
MW1317.31 g/mol
LogP21.42
Rot. Bonds6

About 5-(6-naphthalen-2-ylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

5-(6-naphthalen-2-ylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 158199975) has the molecular formula C85H60BF3N4O5S and a molecular weight of 1317.31 g/mol. Its IUPAC name is 5-(6-naphthalen-2-ylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name5-(6-naphthalen-2-ylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
PubChem CID158199975
Molecular FormulaC85H60BF3N4O5S
Molecular Weight1317.31 g/mol
Exact Mass1316.43
IUPAC Name5-(6-naphthalen-2-ylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESCC1(C)OB(c2ccc3c(c2)c2ccccc2n2c4ccccc4nc32)OC1(C)C.O=S(=O)(Oc1ccc2cc(-c3ccc4ccccc4c3)ccc2c1)C(F)(F)F.c1ccc2cc(-c3ccc4cc(-c5ccc6c(c5)c5ccccc5n5c7ccccc7nc65)ccc4c3)ccc2c1
InChIInChI=1S/C39H24N2.C25H23BN2O2.C21H13F3O3S/c1-2-8-26-21-27(14-13-25(26)7-1)28-15-16-30-23-31(18-17-29(30)22-28)32-19-20-34-35(24-32)33-9-3-5-11-37(33)41-38-12-6-4-10-36(38)40-39(34)41;1-24(2)25(3,4)30-26(29-24)16-13-14-18-19(15-16)17-9-5-7-11-21(17)28-22-12-8-6-10-20(22)27-23(18)28;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/h1-24H;5-15H,1-4H3;1-13H
InChIKeyGAUSTDGTWYUZMO-UHFFFAOYSA-N
XLogP21.42
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001317.31
LogP ≤ 521.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze 5-(6-naphthalen-2-ylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene with MolForge

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Related Compounds

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CID 58037848
[6-[10-[3-(1-Phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 58876104
[6-[6-(1-Phenylbenzimidazol-2-yl)naphthalen-2-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 58876231
[6-[4-(1-Cyclohexa-1,5-dien-1-ylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 89063972
Ethene;4-(trifluoromethylsulfanyloxy)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 142562265
14,21-Diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-4-yl trifluoromethanesulfonate
CID 147802349
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
4-[6-[4-(1-Phenylbenzimidazol-2-yl)phenyl]naphthalen-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 157714888
(4-Carbazol-9-ylphenyl)boronic acid;2-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]-4-phenylbenzo[h]quinazoline;[6-(4-phenylbenzo[h]quinazolin-2-yl)naphthalen-2-yl] trifluoromethanesulfonate
CID 157760001
6-[4-[6-(10-Naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]phenyl]benzimidazolo[1,2-c]quinazoline;[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl] trifluoromethanesulfonate;6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazolo[1,2-c]quinazoline
CID 158040759
13-[3-(4-Diphenylphosphorylphenyl)phenyl]hexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;[3-(4-diphenylphosphorylphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 158308389
13-[3-(4-Diphenylphosphorylphenyl)phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;[3-(4-diphenylphosphorylphenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 158625649

Frequently Asked Questions

What is the IUPAC name of 5-(6-naphthalen-2-ylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The IUPAC name of 5-(6-naphthalen-2-ylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 158199975) is 5-(6-naphthalen-2-ylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.
What is the SMILES notation for 5-(6-naphthalen-2-ylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The canonical SMILES for 5-(6-naphthalen-2-ylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is CC1(C)OB(c2ccc3c(c2)c2ccccc2n2c4ccccc4nc32)OC1(C)C.O=S(=O)(Oc1ccc2cc(-c3ccc4ccccc4c3)ccc2c1)C(F)(F)F.c1ccc2cc(-c3ccc4cc(-c5ccc6c(c5)c5ccccc5n5c7ccccc7nc65)ccc4c3)ccc2c1.
What is the InChIKey of 5-(6-naphthalen-2-ylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The InChIKey is GAUSTDGTWYUZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N2.C25H23BN2O2.C21H13F3O3S/c1-2-8-26-21-27(14-13-25(26)7-1)28-15-16-30-23-31(18-17-29(30)22-28)32-19-20-34-35(24-32)33-9-3-5-11-37(33)41-38-12-6-4-10-36(38)40-39(34)41;1-24(2)25(3,4)30-26(29-24)16-13-14-18-19(15-16)17-9-5-7-11-21(17)28-22-12-8-6-10-20(22)27-23(18)28;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/h1-24H;5-15H,1-4H3;1-13H.
What are the key properties of 5-(6-naphthalen-2-ylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
5-(6-naphthalen-2-ylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 1317.31 g/mol, XLogP of 21.42, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-naphthalen-2-ylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;(6-naphthalen-2-ylnaphthalen-2-yl) trifluoromethanesulfonate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 158199975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).