sodium;4-bromo-1,1,1-trifluorobutane;hydride;5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis(4,4,4-trifluorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene;5,11,17,23-tetratert-butyl-26,27,28-tris(4,4,4-trifluorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-ol

C120H154BrF24NaO8 — CID 160606198

About sodium;4-bromo-1,1,1-trifluorobutane;hydride;5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis(4,4,4-trifluorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene;5,11,17,23-tetratert-butyl-26,27,28-tris(4,4,4-trifluorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-ol

sodium;4-bromo-1,1,1-trifluorobutane;hydride;5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis(4,4,4-trifluorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene;5,11,17,23-tetratert-butyl-26,27,28-tris(4,4,4-trifluorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-ol (PubChem CID 160606198) has the molecular formula C120H154BrF24NaO8 and a molecular weight of 2283.39 g/mol. Its IUPAC name is sodium;4-bromo-1,1,1-trifluorobutane;hydride;5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis(4,4,4-trifluorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene;5,11,17,23-tetratert-butyl-26,27,28-tris(4,4,4-trifluorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-ol.

Molecular Properties

• Compound Name: sodium;4-bromo-1,1,1-trifluorobutane;hydride;5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis(4,4,4-trifluorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene;5,11,17,23-tetratert-butyl-26,27,28-tris(4,4,4-trifluorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-ol
• PubChem CID: 160606198
• Molecular Formula: C120H154BrF24NaO8
• Molecular Weight: 2283.39 g/mol
• Exact Mass: 2281.03
• IUPAC Name: sodium;4-bromo-1,1,1-trifluorobutane;hydride;5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis(4,4,4-trifluorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene;5,11,17,23-tetratert-butyl-26,27,28-tris(4,4,4-trifluorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-ol
• SMILES: CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCCC(F)(F)F)Cc1cc(C(C)(C)C)cc(c1OCCCC(F)(F)F)Cc1cc(C(C)(C)C)cc(c1OCCCC(F)(F)F)C2.CC(C)(C)c1cc2c(OCCCC(F)(F)F)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCCC(F)(F)F)Cc1cc(C(C)(C)C)cc(c1OCCCC(F)(F)F)Cc1cc(C(C)(C)C)cc(c1OCCCC(F)(F)F)C2.FC(F)(F)CCCBr.[H-].[Na+]
• InChI: InChI=1S/C60H76F12O4.C56H71F9O4.C4H6BrF3.Na.H/c1-53(2,3)45-29-37-25-39-31-46(54(4,5)6)33-41(50(39)74-22-14-18-58(64,65)66)27-43-35-48(56(10,11)12)36-44(52(43)76-24-16-20-60(70,71)72)28-42-34-47(55(7,8)9)32-40(51(42)75-23-15-19-59(67,68)69)26-38(30-45)49(37)73-21-13-17-57(61,62)63;1-50(2,3)42-26-34-22-36-28-43(51(4,5)6)30-38(47(36)67-19-13-16-54(57,58)59)24-40-32-45(53(10,11)12)33-41(49(40)69-21-15-18-56(63,64)65)25-39-31-44(52(7,8)9)29-37(23-35(27-42)46(34)66)48(39)68-20-14-17-55(60,61)62;5-3-1-2-4(6,7)8;;/h29-36H,13-28H2,1-12H3;26-33,66H,13-25H2,1-12H3;1-3H2;;/q;;;+1;-1
• InChIKey: QPNTWNMPHYMFDZ-UHFFFAOYSA-N
• XLogP: 34.70
• TPSA: 84.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2283.39
LogP ≤ 5	34.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;4-bromo-1,1,1-trifluorobutane;hydride;5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis(4,4,4-trifluorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene;5,11,17,23-tetratert-butyl-26,27,28-tris(4,4,4-trifluorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-ol?

The IUPAC name of sodium;4-bromo-1,1,1-trifluorobutane;hydride;5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis(4,4,4-trifluorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene;5,11,17,23-tetratert-butyl-26,27,28-tris(4,4,4-trifluorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-ol (CID 160606198) is sodium;4-bromo-1,1,1-trifluorobutane;hydride;5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis(4,4,4-trifluorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene;5,11,17,23-tetratert-butyl-26,27,28-tris(4,4,4-trifluorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-ol.

What is the SMILES notation for sodium;4-bromo-1,1,1-trifluorobutane;hydride;5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis(4,4,4-trifluorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene;5,11,17,23-tetratert-butyl-26,27,28-tris(4,4,4-trifluorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-ol?

The canonical SMILES for sodium;4-bromo-1,1,1-trifluorobutane;hydride;5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis(4,4,4-trifluorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene;5,11,17,23-tetratert-butyl-26,27,28-tris(4,4,4-trifluorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-ol is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCCC(F)(F)F)Cc1cc(C(C)(C)C)cc(c1OCCCC(F)(F)F)Cc1cc(C(C)(C)C)cc(c1OCCCC(F)(F)F)C2.CC(C)(C)c1cc2c(OCCCC(F)(F)F)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCCC(F)(F)F)Cc1cc(C(C)(C)C)cc(c1OCCCC(F)(F)F)Cc1cc(C(C)(C)C)cc(c1OCCCC(F)(F)F)C2.FC(F)(F)CCCBr.[H-].[Na+].

What is the InChIKey of sodium;4-bromo-1,1,1-trifluorobutane;hydride;5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis(4,4,4-trifluorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene;5,11,17,23-tetratert-butyl-26,27,28-tris(4,4,4-trifluorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-ol?

The InChIKey is QPNTWNMPHYMFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H76F12O4.C56H71F9O4.C4H6BrF3.Na.H/c1-53(2,3)45-29-37-25-39-31-46(54(4,5)6)33-41(50(39)74-22-14-18-58(64,65)66)27-43-35-48(56(10,11)12)36-44(52(43)76-24-16-20-60(70,71)72)28-42-34-47(55(7,8)9)32-40(51(42)75-23-15-19-59(67,68)69)26-38(30-45)49(37)73-21-13-17-57(61,62)63;1-50(2,3)42-26-34-22-36-28-43(51(4,5)6)30-38(47(36)67-19-13-16-54(57,58)59)24-40-32-45(53(10,11)12)33-41(49(40)69-21-15-18-56(63,64)65)25-39-31-44(52(7,8)9)29-37(23-35(27-42)46(34)66)48(39)68-20-14-17-55(60,61)62;5-3-1-2-4(6,7)8;;/h29-36H,13-28H2,1-12H3;26-33,66H,13-25H2,1-12H3;1-3H2;;/q;;;+1;-1.

What are the key properties of sodium;4-bromo-1,1,1-trifluorobutane;hydride;5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis(4,4,4-trifluorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene;5,11,17,23-tetratert-butyl-26,27,28-tris(4,4,4-trifluorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-ol?

sodium;4-bromo-1,1,1-trifluorobutane;hydride;5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis(4,4,4-trifluorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene;5,11,17,23-tetratert-butyl-26,27,28-tris(4,4,4-trifluorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-ol has a molecular weight of 2283.39 g/mol, XLogP of 34.70, 30 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-bromo-1,1,1-trifluorobutane;hydride;5,11,17,23-tetratert-butyl-25,26,27,28-tetrakis(4,4,4-trifluorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene;5,11,17,23-tetratert-butyl-26,27,28-tris(4,4,4-trifluorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaen-25-ol is sourced from PubChem (CID 160606198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).