1-[18-[1-methyl-4-[18-[4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]pyrrol-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]-4-(2,4,6-trimethylphenyl)pyrazole

C₆₅H₄₉B₂N₅O₄ — CID 155784886

About 1-[18-[1-methyl-4-[18-[4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]pyrrol-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]-4-(2,4,6-trimethylphenyl)pyrazole

1-[18-[1-methyl-4-[18-[4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]pyrrol-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]-4-(2,4,6-trimethylphenyl)pyrazole (PubChem CID 155784886) has the molecular formula C₆₅H₄₉B₂N₅O₄ and a molecular weight of 985.76 g/mol. Its IUPAC name is 1-[18-[1-methyl-4-[18-[4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]pyrrol-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]-4-(2,4,6-trimethylphenyl)pyrazole.

Molecular Properties

• Compound Name: 1-[18-[1-methyl-4-[18-[4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]pyrrol-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]-4-(2,4,6-trimethylphenyl)pyrazole
• PubChem CID: 155784886
• Molecular Formula: C₆₅H₄₉B₂N₅O₄
• Molecular Weight: 985.76 g/mol
• Exact Mass: 985.40
• IUPAC Name: 1-[18-[1-methyl-4-[18-[4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]pyrrol-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]-4-(2,4,6-trimethylphenyl)pyrazole
• SMILES: Cc1cc(C)c(-c2cnn(-c3ccc4c(c3)B3c5cc(-c6cc(-c7ccc8c(c7)B7c9cc(-n%10cc(-c%11c(C)cc(C)cc%11C)cn%10)ccc9Oc9cccc(c97)O8)n(C)c6)ccc5Oc5cccc(c53)O4)c2)c(C)c1
• InChI: InChI=1S/C65H49B2N5O4/c1-36-22-38(3)62(39(4)23-36)45-31-68-71(34-45)47-16-20-56-51(29-47)66-49-26-42(14-18-54(49)73-58-10-8-12-60(75-56)64(58)66)44-28-53(70(7)33-44)43-15-19-55-50(27-43)67-52-30-48(17-21-57(52)76-61-13-9-11-59(74-55)65(61)67)72-35-46(32-69-72)63-40(5)24-37(2)25-41(63)6/h8-35H,1-7H3
• InChIKey: MMYNYMUOIWDGOE-UHFFFAOYSA-N
• XLogP: 11.37
• TPSA: 77.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.76
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[18-[1-methyl-4-[18-[4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]pyrrol-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]-4-(2,4,6-trimethylphenyl)pyrazole?

The IUPAC name of 1-[18-[1-methyl-4-[18-[4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]pyrrol-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]-4-(2,4,6-trimethylphenyl)pyrazole (CID 155784886) is 1-[18-[1-methyl-4-[18-[4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]pyrrol-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]-4-(2,4,6-trimethylphenyl)pyrazole.

What is the SMILES notation for 1-[18-[1-methyl-4-[18-[4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]pyrrol-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]-4-(2,4,6-trimethylphenyl)pyrazole?

The canonical SMILES for 1-[18-[1-methyl-4-[18-[4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]pyrrol-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]-4-(2,4,6-trimethylphenyl)pyrazole is Cc1cc(C)c(-c2cnn(-c3ccc4c(c3)B3c5cc(-c6cc(-c7ccc8c(c7)B7c9cc(-n%10cc(-c%11c(C)cc(C)cc%11C)cn%10)ccc9Oc9cccc(c97)O8)n(C)c6)ccc5Oc5cccc(c53)O4)c2)c(C)c1.

What is the InChIKey of 1-[18-[1-methyl-4-[18-[4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]pyrrol-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]-4-(2,4,6-trimethylphenyl)pyrazole?

The InChIKey is MMYNYMUOIWDGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H49B2N5O4/c1-36-22-38(3)62(39(4)23-36)45-31-68-71(34-45)47-16-20-56-51(29-47)66-49-26-42(14-18-54(49)73-58-10-8-12-60(75-56)64(58)66)44-28-53(70(7)33-44)43-15-19-55-50(27-43)67-52-30-48(17-21-57(52)76-61-13-9-11-59(74-55)65(61)67)72-35-46(32-69-72)63-40(5)24-37(2)25-41(63)6/h8-35H,1-7H3.

What are the key properties of 1-[18-[1-methyl-4-[18-[4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]pyrrol-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]-4-(2,4,6-trimethylphenyl)pyrazole?

1-[18-[1-methyl-4-[18-[4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]pyrrol-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]-4-(2,4,6-trimethylphenyl)pyrazole has a molecular weight of 985.76 g/mol, XLogP of 11.37, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[18-[1-methyl-4-[18-[4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]pyrrol-2-yl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl]-4-(2,4,6-trimethylphenyl)pyrazole is sourced from PubChem (CID 155784886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155784886 — identifiers, structure, computed properties (public domain)

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