23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene;2-(5,12-diphenyl-23-nonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(34),21,23,25,27,29(33),30-heptadecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;molecular fluorine;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;dihydrofluoride

C104H77B2BrF12O4 — CID 158152725

About 23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene;2-(5,12-diphenyl-23-nonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(34),21,23,25,27,29(33),30-heptadecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;molecular fluorine;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;dihydrofluoride

23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene;2-(5,12-diphenyl-23-nonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(34),21,23,25,27,29(33),30-heptadecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;molecular fluorine;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;dihydrofluoride (PubChem CID 158152725) has the molecular formula C104H77B2BrF12O4 and a molecular weight of 1720.26 g/mol. Its IUPAC name is 23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene;2-(5,12-diphenyl-23-nonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(34),21,23,25,27,29(33),30-heptadecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;molecular fluorine;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;dihydrofluoride.

Molecular Properties

• Compound Name: 23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene;2-(5,12-diphenyl-23-nonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(34),21,23,25,27,29(33),30-heptadecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;molecular fluorine;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;dihydrofluoride
• PubChem CID: 158152725
• Molecular Formula: C104H77B2BrF12O4
• Molecular Weight: 1720.26 g/mol
• Exact Mass: 1718.50
• IUPAC Name: 23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene;2-(5,12-diphenyl-23-nonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(34),21,23,25,27,29(33),30-heptadecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;molecular fluorine;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;dihydrofluoride
• SMILES: Brc1ccc2c3ccc4c5c(ccc(c6cccc1c62)c53)-c1cc2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c2cc1-4.CC1(C)OB(c2ccc3c4ccc5c6c(ccc(c7cccc2c73)c64)-c2cc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3cc2-5)OC1(C)C.CC1(C)OBOC1(C)C.F.F.FF.FF.FF.FF.FF
• InChI: InChI=1S/C52H37BO2.C46H25Br.C6H13BO2.5F2.2FH/c1-51(2)52(3,4)55-53(54-51)45-27-26-35-37-23-25-39-42-29-44-43(28-41(42)38-24-22-36(49(37)50(38)39)34-20-13-21-40(45)48(34)35)46(30-14-7-5-8-15-30)32-18-11-12-19-33(32)47(44)31-16-9-6-10-17-31;47-41-23-22-31-33-19-21-35-38-25-40-39(24-37(38)34-20-18-32(45(33)46(34)35)30-16-9-17-36(41)44(30)31)42(26-10-3-1-4-11-26)28-14-7-8-15-29(28)43(40)27-12-5-2-6-13-27;1-5(2)6(3,4)9-7-8-5;5*1-2;;/h5-29H,1-4H3;1-25H;7H,1-4H3;;;;;;2*1H
• InChIKey: FVHWGOCSQLJKOF-UHFFFAOYSA-N
• XLogP: 32.48
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1720.26
LogP ≤ 5	32.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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 23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene;2-(5,12-diphenyl-23-nonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(34),21,23,25,27,29(33),30-heptadecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;molecular fluorine;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;dihydrofluoride?

The IUPAC name of 23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene;2-(5,12-diphenyl-23-nonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(34),21,23,25,27,29(33),30-heptadecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;molecular fluorine;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;dihydrofluoride (CID 158152725) is 23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene;2-(5,12-diphenyl-23-nonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(34),21,23,25,27,29(33),30-heptadecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;molecular fluorine;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;dihydrofluoride.

What is the SMILES notation for 23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene;2-(5,12-diphenyl-23-nonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(34),21,23,25,27,29(33),30-heptadecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;molecular fluorine;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;dihydrofluoride?

The canonical SMILES for 23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene;2-(5,12-diphenyl-23-nonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(34),21,23,25,27,29(33),30-heptadecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;molecular fluorine;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;dihydrofluoride is Brc1ccc2c3ccc4c5c(ccc(c6cccc1c62)c53)-c1cc2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c2cc1-4.CC1(C)OB(c2ccc3c4ccc5c6c(ccc(c7cccc2c73)c64)-c2cc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c3cc2-5)OC1(C)C.CC1(C)OBOC1(C)C.F.F.FF.FF.FF.FF.FF.

What is the InChIKey of 23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene;2-(5,12-diphenyl-23-nonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(34),21,23,25,27,29(33),30-heptadecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;molecular fluorine;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;dihydrofluoride?

The InChIKey is FVHWGOCSQLJKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37BO2.C46H25Br.C6H13BO2.5F2.2FH/c1-51(2)52(3,4)55-53(54-51)45-27-26-35-37-23-25-39-42-29-44-43(28-41(42)38-24-22-36(49(37)50(38)39)34-20-13-21-40(45)48(34)35)46(30-14-7-5-8-15-30)32-18-11-12-19-33(32)47(44)31-16-9-6-10-17-31;47-41-23-22-31-33-19-21-35-38-25-40-39(24-37(38)34-20-18-32(45(33)46(34)35)30-16-9-17-36(41)44(30)31)42(26-10-3-1-4-11-26)28-14-7-8-15-29(28)43(40)27-12-5-2-6-13-27;1-5(2)6(3,4)9-7-8-5;5*1-2;;/h5-29H,1-4H3;1-25H;7H,1-4H3;;;;;;2*1H.

What are the key properties of 23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene;2-(5,12-diphenyl-23-nonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(34),21,23,25,27,29(33),30-heptadecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;molecular fluorine;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;dihydrofluoride?

23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene;2-(5,12-diphenyl-23-nonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(34),21,23,25,27,29(33),30-heptadecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;molecular fluorine;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;dihydrofluoride has a molecular weight of 1720.26 g/mol, XLogP of 32.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 23-bromo-5,12-diphenylnonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28(34),29(33),30-heptadecaene;2-(5,12-diphenyl-23-nonacyclo[17.12.2.120,24.02,15.04,13.06,11.016,32.029,33.028,34]tetratriaconta-1(32),2,4,6,8,10,12,14,16,18,20(34),21,23,25,27,29(33),30-heptadecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;molecular fluorine;4,4,5,5-tetramethyl-1,3,2-dioxaborolane;dihydrofluoride is sourced from PubChem (CID 158152725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).