5,11,17,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene

C64H44F20O4 — CID 102428745

IUPAC5,11,17,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
SMILESCCCOc1c2cc(-c3c(F)c(F)c(F)c(F)c3F)cc1Cc1cc(-c3c(F)c(F)c(F)c(F)c3F)cc(c1OCCC)Cc1cc(-c3c(F)c(F)c(F)c(F)c3F)cc(c1OCCC)Cc1cc(-c3c(F)c(F)c(F)c(F)c3F)cc(c1OCCC)C2
InChIInChI=1S/C64H44F20O4/c1-5-9-85-61-29-13-25(37-41(65)49(73)57(81)50(74)42(37)66)14-30(61)22-32-16-27(39-45(69)53(77)59(83)54(78)46(39)70)18-34(63(32)87-11-7-3)24-36-20-28(40-47(71)55(79)60(84)56(80)48(40)72)19-35(64(36)88-12-8-4)23-33-17-26(15-31(21-29)62(33)86-10-6-2)38-43(67)51(75)58(82)52(76)44(38)68/h13-20H,5-12,21-24H2,1-4H3
InChIKeyFPVAIQYOAHZSJK-UHFFFAOYSA-N
MW1257.01 g/mol
LogP18.97
Rot. Bonds16

About 5,11,17,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene

5,11,17,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene (PubChem CID 102428745) has the molecular formula C64H44F20O4 and a molecular weight of 1257.01 g/mol. Its IUPAC name is 5,11,17,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene.

Molecular Properties

Compound Name5,11,17,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
PubChem CID102428745
Molecular FormulaC64H44F20O4
Molecular Weight1257.01 g/mol
Exact Mass1256.29
IUPAC Name5,11,17,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
SMILESCCCOc1c2cc(-c3c(F)c(F)c(F)c(F)c3F)cc1Cc1cc(-c3c(F)c(F)c(F)c(F)c3F)cc(c1OCCC)Cc1cc(-c3c(F)c(F)c(F)c(F)c3F)cc(c1OCCC)Cc1cc(-c3c(F)c(F)c(F)c(F)c3F)cc(c1OCCC)C2
InChIInChI=1S/C64H44F20O4/c1-5-9-85-61-29-13-25(37-41(65)49(73)57(81)50(74)42(37)66)14-30(61)22-32-16-27(39-45(69)53(77)59(83)54(78)46(39)70)18-34(63(32)87-11-7-3)24-36-20-28(40-47(71)55(79)60(84)56(80)48(40)72)19-35(64(36)88-12-8-4)23-33-17-26(15-31(21-29)62(33)86-10-6-2)38-43(67)51(75)58(82)52(76)44(38)68/h13-20H,5-12,21-24H2,1-4H3
InChIKeyFPVAIQYOAHZSJK-UHFFFAOYSA-N
XLogP18.97
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001257.01
LogP ≤ 518.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,11,17,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11,17,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The IUPAC name of 5,11,17,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene (CID 102428745) is 5,11,17,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene.
What is the SMILES notation for 5,11,17,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The canonical SMILES for 5,11,17,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene is CCCOc1c2cc(-c3c(F)c(F)c(F)c(F)c3F)cc1Cc1cc(-c3c(F)c(F)c(F)c(F)c3F)cc(c1OCCC)Cc1cc(-c3c(F)c(F)c(F)c(F)c3F)cc(c1OCCC)Cc1cc(-c3c(F)c(F)c(F)c(F)c3F)cc(c1OCCC)C2.
What is the InChIKey of 5,11,17,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
The InChIKey is FPVAIQYOAHZSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44F20O4/c1-5-9-85-61-29-13-25(37-41(65)49(73)57(81)50(74)42(37)66)14-30(61)22-32-16-27(39-45(69)53(77)59(83)54(78)46(39)70)18-34(63(32)87-11-7-3)24-36-20-28(40-47(71)55(79)60(84)56(80)48(40)72)19-35(64(36)88-12-8-4)23-33-17-26(15-31(21-29)62(33)86-10-6-2)38-43(67)51(75)58(82)52(76)44(38)68/h13-20H,5-12,21-24H2,1-4H3.
What are the key properties of 5,11,17,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene?
5,11,17,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene has a molecular weight of 1257.01 g/mol, XLogP of 18.97, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17,23-tetrakis(2,3,4,5,6-pentafluorophenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene is sourced from PubChem (CID 102428745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).