17-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[27.10.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,40]tetraconta-1,3,5,7,9,11,13,15,18,20(33),21,23(32),24,26(31),27,29(40),30(34),35,38-nonadecaene

C47H11F7 — CID 134951807

IUPAC17-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[27.10.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,40]tetraconta-1,3,5,7,9,11,13,15,18,20(33),21,23(32),24,26(31),27,29(40),30(34),35,38-nonadecaene
SMILESFc1c(F)c(F)c(C(F)(F)C23C=Cc4c5ccc6c7ccc8c9ccc%10c%11c%12c(c%13c2c4c2c5c6c4c7c8c5c9c%10c%12c6c%13c2c4c65)C3C=C%11)c(F)c1F
InChIInChI=1S/C47H11F7/c48-41-40(42(49)44(51)45(52)43(41)50)47(53,54)46-10-9-18-16-6-5-14-13-2-1-11-12-3-4-15-17-7-8-19(46)28-26(17)31-23(15)22(12)29-20(11)21(13)30-24(14)25(16)32-27(18)39(46)38(28)37-35(31)33(29)34(30)36(32)37/h1-10,19H
InChIKeyPDQNUMZOYZEQIU-UHFFFAOYSA-N
MW708.59 g/mol
LogP13.78
Rot. Bonds2

About 17-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[27.10.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,40]tetraconta-1,3,5,7,9,11,13,15,18,20(33),21,23(32),24,26(31),27,29(40),30(34),35,38-nonadecaene

17-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[27.10.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,40]tetraconta-1,3,5,7,9,11,13,15,18,20(33),21,23(32),24,26(31),27,29(40),30(34),35,38-nonadecaene (PubChem CID 134951807) has the molecular formula C47H11F7 and a molecular weight of 708.59 g/mol. Its IUPAC name is 17-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[27.10.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,40]tetraconta-1,3,5,7,9,11,13,15,18,20(33),21,23(32),24,26(31),27,29(40),30(34),35,38-nonadecaene.

Molecular Properties

Compound Name17-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[27.10.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,40]tetraconta-1,3,5,7,9,11,13,15,18,20(33),21,23(32),24,26(31),27,29(40),30(34),35,38-nonadecaene
PubChem CID134951807
Molecular FormulaC47H11F7
Molecular Weight708.59 g/mol
Exact Mass708.07
IUPAC Name17-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[27.10.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,40]tetraconta-1,3,5,7,9,11,13,15,18,20(33),21,23(32),24,26(31),27,29(40),30(34),35,38-nonadecaene
SMILESFc1c(F)c(F)c(C(F)(F)C23C=Cc4c5ccc6c7ccc8c9ccc%10c%11c%12c(c%13c2c4c2c5c6c4c7c8c5c9c%10c%12c6c%13c2c4c65)C3C=C%11)c(F)c1F
InChIInChI=1S/C47H11F7/c48-41-40(42(49)44(51)45(52)43(41)50)47(53,54)46-10-9-18-16-6-5-14-13-2-1-11-12-3-4-15-17-7-8-19(46)28-26(17)31-23(15)22(12)29-20(11)21(13)30-24(14)25(16)32-27(18)39(46)38(28)37-35(31)33(29)34(30)36(32)37/h1-10,19H
InChIKeyPDQNUMZOYZEQIU-UHFFFAOYSA-N
XLogP13.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.59
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 17-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[27.10.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,40]tetraconta-1,3,5,7,9,11,13,15,18,20(33),21,23(32),24,26(31),27,29(40),30(34),35,38-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[27.10.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,40]tetraconta-1,3,5,7,9,11,13,15,18,20(33),21,23(32),24,26(31),27,29(40),30(34),35,38-nonadecaene?
The IUPAC name of 17-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[27.10.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,40]tetraconta-1,3,5,7,9,11,13,15,18,20(33),21,23(32),24,26(31),27,29(40),30(34),35,38-nonadecaene (CID 134951807) is 17-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[27.10.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,40]tetraconta-1,3,5,7,9,11,13,15,18,20(33),21,23(32),24,26(31),27,29(40),30(34),35,38-nonadecaene.
What is the SMILES notation for 17-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[27.10.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,40]tetraconta-1,3,5,7,9,11,13,15,18,20(33),21,23(32),24,26(31),27,29(40),30(34),35,38-nonadecaene?
The canonical SMILES for 17-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[27.10.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,40]tetraconta-1,3,5,7,9,11,13,15,18,20(33),21,23(32),24,26(31),27,29(40),30(34),35,38-nonadecaene is Fc1c(F)c(F)c(C(F)(F)C23C=Cc4c5ccc6c7ccc8c9ccc%10c%11c%12c(c%13c2c4c2c5c6c4c7c8c5c9c%10c%12c6c%13c2c4c65)C3C=C%11)c(F)c1F.
What is the InChIKey of 17-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[27.10.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,40]tetraconta-1,3,5,7,9,11,13,15,18,20(33),21,23(32),24,26(31),27,29(40),30(34),35,38-nonadecaene?
The InChIKey is PDQNUMZOYZEQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H11F7/c48-41-40(42(49)44(51)45(52)43(41)50)47(53,54)46-10-9-18-16-6-5-14-13-2-1-11-12-3-4-15-17-7-8-19(46)28-26(17)31-23(15)22(12)29-20(11)21(13)30-24(14)25(16)32-27(18)39(46)38(28)37-35(31)33(29)34(30)36(32)37/h1-10,19H.
What are the key properties of 17-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[27.10.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,40]tetraconta-1,3,5,7,9,11,13,15,18,20(33),21,23(32),24,26(31),27,29(40),30(34),35,38-nonadecaene?
17-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[27.10.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,40]tetraconta-1,3,5,7,9,11,13,15,18,20(33),21,23(32),24,26(31),27,29(40),30(34),35,38-nonadecaene has a molecular weight of 708.59 g/mol, XLogP of 13.78, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[27.10.1.02,28.05,27.06,25.09,24.010,22.013,21.014,19.017,37.018,35.020,33.023,32.026,31.030,34.036,40]tetraconta-1,3,5,7,9,11,13,15,18,20(33),21,23(32),24,26(31),27,29(40),30(34),35,38-nonadecaene is sourced from PubChem (CID 134951807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).