19,29-bis[(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4(9),5(20),6,8(13),10,12(35),14,16(31),17,21,23(39),24,27,32,36-heptadecaene

C53H16F10 — CID 134944100

IUPAC19,29-bis[(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4(9),5(20),6,8(13),10,12(35),14,16(31),17,21,23(39),24,27,32,36-heptadecaene
SMILESFc1c(F)c(F)c(CC23C=C4Cc5cc6cc7cc8cc9c%10c8c8c7c7c6c5c5c6c%11c(c2c2c(cc(c%12c2c%11c(c%10%12)c8c67)C9)C3)C45Cc2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C53H16F10/c54-42-20(43(55)47(59)50(62)46(42)58)10-52-8-18-6-16-3-13-1-12-2-15-4-14-5-17-7-19(9-52)53(11-21-44(56)48(60)51(63)49(61)45(21)57)39-27(17)24(14)31-25(15)29-22(12)23(13)30-26(16)32-28(18)40(52)41(53)38-36(32)34(30)33(29)35(31)37(38)39/h1-2,4-6,9H,3,7-8,10-11H2
InChIKeyKAZXPZJMSRZSOA-UHFFFAOYSA-N
MW842.69 g/mol
LogP13.95
Rot. Bonds4

About 19,29-bis[(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4(9),5(20),6,8(13),10,12(35),14,16(31),17,21,23(39),24,27,32,36-heptadecaene

19,29-bis[(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4(9),5(20),6,8(13),10,12(35),14,16(31),17,21,23(39),24,27,32,36-heptadecaene (PubChem CID 134944100) has the molecular formula C53H16F10 and a molecular weight of 842.69 g/mol. Its IUPAC name is 19,29-bis[(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4(9),5(20),6,8(13),10,12(35),14,16(31),17,21,23(39),24,27,32,36-heptadecaene.

Molecular Properties

Compound Name19,29-bis[(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4(9),5(20),6,8(13),10,12(35),14,16(31),17,21,23(39),24,27,32,36-heptadecaene
PubChem CID134944100
Molecular FormulaC53H16F10
Molecular Weight842.69 g/mol
Exact Mass842.11
IUPAC Name19,29-bis[(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4(9),5(20),6,8(13),10,12(35),14,16(31),17,21,23(39),24,27,32,36-heptadecaene
SMILESFc1c(F)c(F)c(CC23C=C4Cc5cc6cc7cc8cc9c%10c8c8c7c7c6c5c5c6c%11c(c2c2c(cc(c%12c2c%11c(c%10%12)c8c67)C9)C3)C45Cc2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C53H16F10/c54-42-20(43(55)47(59)50(62)46(42)58)10-52-8-18-6-16-3-13-1-12-2-15-4-14-5-17-7-19(9-52)53(11-21-44(56)48(60)51(63)49(61)45(21)57)39-27(17)24(14)31-25(15)29-22(12)23(13)30-26(16)32-28(18)40(52)41(53)38-36(32)34(30)33(29)35(31)37(38)39/h1-2,4-6,9H,3,7-8,10-11H2
InChIKeyKAZXPZJMSRZSOA-UHFFFAOYSA-N
XLogP13.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.69
LogP ≤ 513.95
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 19,29-bis[(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4(9),5(20),6,8(13),10,12(35),14,16(31),17,21,23(39),24,27,32,36-heptadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19,29-bis[(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4(9),5(20),6,8(13),10,12(35),14,16(31),17,21,23(39),24,27,32,36-heptadecaene?
The IUPAC name of 19,29-bis[(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4(9),5(20),6,8(13),10,12(35),14,16(31),17,21,23(39),24,27,32,36-heptadecaene (CID 134944100) is 19,29-bis[(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4(9),5(20),6,8(13),10,12(35),14,16(31),17,21,23(39),24,27,32,36-heptadecaene.
What is the SMILES notation for 19,29-bis[(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4(9),5(20),6,8(13),10,12(35),14,16(31),17,21,23(39),24,27,32,36-heptadecaene?
The canonical SMILES for 19,29-bis[(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4(9),5(20),6,8(13),10,12(35),14,16(31),17,21,23(39),24,27,32,36-heptadecaene is Fc1c(F)c(F)c(CC23C=C4Cc5cc6cc7cc8cc9c%10c8c8c7c7c6c5c5c6c%11c(c2c2c(cc(c%12c2c%11c(c%10%12)c8c67)C9)C3)C45Cc2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of 19,29-bis[(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4(9),5(20),6,8(13),10,12(35),14,16(31),17,21,23(39),24,27,32,36-heptadecaene?
The InChIKey is KAZXPZJMSRZSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H16F10/c54-42-20(43(55)47(59)50(62)46(42)58)10-52-8-18-6-16-3-13-1-12-2-15-4-14-5-17-7-19(9-52)53(11-21-44(56)48(60)51(63)49(61)45(21)57)39-27(17)24(14)31-25(15)29-22(12)23(13)30-26(16)32-28(18)40(52)41(53)38-36(32)34(30)33(29)35(31)37(38)39/h1-2,4-6,9H,3,7-8,10-11H2.
What are the key properties of 19,29-bis[(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4(9),5(20),6,8(13),10,12(35),14,16(31),17,21,23(39),24,27,32,36-heptadecaene?
19,29-bis[(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4(9),5(20),6,8(13),10,12(35),14,16(31),17,21,23(39),24,27,32,36-heptadecaene has a molecular weight of 842.69 g/mol, XLogP of 13.95, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 19,29-bis[(2,3,4,5,6-pentafluorophenyl)methyl]hexadecacyclo[21.15.1.02,10.03,22.04,9.05,20.06,18.07,15.08,13.011,37.012,35.014,33.016,31.017,29.019,27.021,25]nonatriaconta-1(38),2,4(9),5(20),6,8(13),10,12(35),14,16(31),17,21,23(39),24,27,32,36-heptadecaene is sourced from PubChem (CID 134944100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).