4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate

C55H24F70N2O4 — CID 101304149

IUPAC4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate
SMILESCC(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)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)F)cc2)cc1
InChIInChI=1S/C55H24F70N2O4/c1-14(12-22(56,57)24(60,61)26(64,65)28(68,69)30(72,73)32(76,77)34(80,81)36(84,85)38(88,89)40(92,93)42(96,97)44(100,101)46(104,105)48(108,109)50(112,113)52(116,117)54(120,121)122)130-20(128)126-18-7-3-16(4-8-18)11-17-5-9-19(10-6-17)127-21(129)131-15(2)13-23(58,59)25(62,63)27(66,67)29(70,71)31(74,75)33(78,79)35(82,83)37(86,87)39(90,91)41(94,95)43(98,99)45(102,103)47(106,107)49(110,111)51(114,115)53(118,119)55(123,124)125/h3-10,14-15H,11-13H2,1-2H3,(H,126,128)(H,127,129)
InChIKeyYMEZNXDZIZDYIL-UHFFFAOYSA-N
MW2106.67 g/mol
LogP27.39
Rot. Bonds40

About 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate

4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate (PubChem CID 101304149) has the molecular formula C55H24F70N2O4 and a molecular weight of 2106.67 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate
PubChem CID101304149
Molecular FormulaC55H24F70N2O4
Molecular Weight2106.67 g/mol
Exact Mass2106.06
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate
SMILESCC(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)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)F)cc2)cc1
InChIInChI=1S/C55H24F70N2O4/c1-14(12-22(56,57)24(60,61)26(64,65)28(68,69)30(72,73)32(76,77)34(80,81)36(84,85)38(88,89)40(92,93)42(96,97)44(100,101)46(104,105)48(108,109)50(112,113)52(116,117)54(120,121)122)130-20(128)126-18-7-3-16(4-8-18)11-17-5-9-19(10-6-17)127-21(129)131-15(2)13-23(58,59)25(62,63)27(66,67)29(70,71)31(74,75)33(78,79)35(82,83)37(86,87)39(90,91)41(94,95)43(98,99)45(102,103)47(106,107)49(110,111)51(114,115)53(118,119)55(123,124)125/h3-10,14-15H,11-13H2,1-2H3,(H,126,128)(H,127,129)
InChIKeyYMEZNXDZIZDYIL-UHFFFAOYSA-N
XLogP27.39
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms131
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002106.67
LogP ≤ 527.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate (CID 101304149) is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-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)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)F)cc2)cc1.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate?
The InChIKey is YMEZNXDZIZDYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H24F70N2O4/c1-14(12-22(56,57)24(60,61)26(64,65)28(68,69)30(72,73)32(76,77)34(80,81)36(84,85)38(88,89)40(92,93)42(96,97)44(100,101)46(104,105)48(108,109)50(112,113)52(116,117)54(120,121)122)130-20(128)126-18-7-3-16(4-8-18)11-17-5-9-19(10-6-17)127-21(129)131-15(2)13-23(58,59)25(62,63)27(66,67)29(70,71)31(74,75)33(78,79)35(82,83)37(86,87)39(90,91)41(94,95)43(98,99)45(102,103)47(106,107)49(110,111)51(114,115)53(118,119)55(123,124)125/h3-10,14-15H,11-13H2,1-2H3,(H,126,128)(H,127,129).
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate?
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate has a molecular weight of 2106.67 g/mol, XLogP of 27.39, 40 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-pentatriacontafluoroicosan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate is sourced from PubChem (CID 101304149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).