4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate

C39H24F38N2O4 — CID 101304141

IUPAC4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-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)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)F)cc2)cc1
InChIInChI=1S/C39H24F38N2O4/c1-14(12-22(40,41)24(44,45)26(48,49)28(52,53)30(56,57)32(60,61)34(64,65)36(68,69)38(72,73)74)82-20(80)78-18-7-3-16(4-8-18)11-17-5-9-19(10-6-17)79-21(81)83-15(2)13-23(42,43)25(46,47)27(50,51)29(54,55)31(58,59)33(62,63)35(66,67)37(70,71)39(75,76)77/h3-10,14-15H,11-13H2,1-2H3,(H,78,80)(H,79,81)
InChIKeyPZZPMCJSZPKALB-UHFFFAOYSA-N
MW1306.55 g/mol
LogP17.22
Rot. Bonds24

About 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate

4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate (PubChem CID 101304141) has the molecular formula C39H24F38N2O4 and a molecular weight of 1306.55 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate
PubChem CID101304141
Molecular FormulaC39H24F38N2O4
Molecular Weight1306.55 g/mol
Exact Mass1306.11
IUPAC Name4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-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)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)F)cc2)cc1
InChIInChI=1S/C39H24F38N2O4/c1-14(12-22(40,41)24(44,45)26(48,49)28(52,53)30(56,57)32(60,61)34(64,65)36(68,69)38(72,73)74)82-20(80)78-18-7-3-16(4-8-18)11-17-5-9-19(10-6-17)79-21(81)83-15(2)13-23(42,43)25(46,47)27(50,51)29(54,55)31(58,59)33(62,63)35(66,67)37(70,71)39(75,76)77/h3-10,14-15H,11-13H2,1-2H3,(H,78,80)(H,79,81)
InChIKeyPZZPMCJSZPKALB-UHFFFAOYSA-N
XLogP17.22
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001306.55
LogP ≤ 517.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate?
The IUPAC name of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate (CID 101304141) is 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate.
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-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)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)F)cc2)cc1.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate?
The InChIKey is PZZPMCJSZPKALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24F38N2O4/c1-14(12-22(40,41)24(44,45)26(48,49)28(52,53)30(56,57)32(60,61)34(64,65)36(68,69)38(72,73)74)82-20(80)78-18-7-3-16(4-8-18)11-17-5-9-19(10-6-17)79-21(81)83-15(2)13-23(42,43)25(46,47)27(50,51)29(54,55)31(58,59)33(62,63)35(66,67)37(70,71)39(75,76)77/h3-10,14-15H,11-13H2,1-2H3,(H,78,80)(H,79,81).
What are the key properties of 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate?
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate has a molecular weight of 1306.55 g/mol, XLogP of 17.22, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-2-yl N-[4-[[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluorododecan-2-yloxycarbonylamino)phenyl]methyl]phenyl]carbamate is sourced from PubChem (CID 101304141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).