4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate

C67H24F94N2O4 — CID 101304155

About 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate

4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate (PubChem CID 101304155) has the molecular formula C67H24F94N2O4 and a molecular weight of 2706.75 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate
• PubChem CID: 101304155
• Molecular Formula: C67H24F94N2O4
• Molecular Weight: 2706.75 g/mol
• Exact Mass: 2706.02
• IUPAC Name: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate
• SMILES: CC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)Nc1ccc(Cc2ccc(NC(=O)OC(C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C67H24F94N2O4/c1-14(12-22(68,69)24(72,73)26(76,77)28(80,81)30(84,85)32(88,89)34(92,93)36(96,97)38(100,101)40(104,105)42(108,109)44(112,113)46(116,117)48(120,121)50(124,125)52(128,129)54(132,133)56(136,137)58(140,141)60(144,145)62(148,149)64(152,153)66(156,157)158)166-20(164)162-18-7-3-16(4-8-18)11-17-5-9-19(10-6-17)163-21(165)167-15(2)13-23(70,71)25(74,75)27(78,79)29(82,83)31(86,87)33(90,91)35(94,95)37(98,99)39(102,103)41(106,107)43(110,111)45(114,115)47(118,119)49(122,123)51(126,127)53(130,131)55(134,135)57(138,139)59(142,143)61(146,147)63(150,151)65(154,155)67(159,160)161/h3-10,14-15H,11-13H2,1-2H3,(H,162,164)(H,163,165)
• InChIKey: XWATXPKXYDAVSS-UHFFFAOYSA-N
• XLogP: 35.01
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 52
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2706.75
LogP ≤ 5	35.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate?

The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate (CID 101304155) is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate.

What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate?

The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate is CC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)Nc1ccc(Cc2ccc(NC(=O)OC(C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.

What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate?

The InChIKey is XWATXPKXYDAVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H24F94N2O4/c1-14(12-22(68,69)24(72,73)26(76,77)28(80,81)30(84,85)32(88,89)34(92,93)36(96,97)38(100,101)40(104,105)42(108,109)44(112,113)46(116,117)48(120,121)50(124,125)52(128,129)54(132,133)56(136,137)58(140,141)60(144,145)62(148,149)64(152,153)66(156,157)158)166-20(164)162-18-7-3-16(4-8-18)11-17-5-9-19(10-6-17)163-21(165)167-15(2)13-23(70,71)25(74,75)27(78,79)29(82,83)31(86,87)33(90,91)35(94,95)37(98,99)39(102,103)41(106,107)43(110,111)45(114,115)47(118,119)49(122,123)51(126,127)53(130,131)55(134,135)57(138,139)59(142,143)61(146,147)63(150,151)65(154,155)67(159,160)161/h3-10,14-15H,11-13H2,1-2H3,(H,162,164)(H,163,165).

What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate?

4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate has a molecular weight of 2706.75 g/mol, XLogP of 35.01, 52 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-heptatetracontafluorohexacosan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate is sourced from PubChem (CID 101304155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).