21-phenyl-6-[4-(5,14,23-trifluoro-9-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaen-18-yl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene

C66H34F3N3O2S — CID 134232976

IUPAC21-phenyl-6-[4-(5,14,23-trifluoro-9-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaen-18-yl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
SMILESFc1ccc2c(c1)c1c(c3oc4c(F)cccc4c3c3c4cc(F)ccc4n(-c4ccccc4)c31)n2-c1ccc(-c2ccc3c(c2)sc2c4c5ccccc5oc4c4c(c5ccccc5n4-c4ccccc4)c32)cc1
InChIInChI=1S/C66H34F3N3O2S/c67-37-25-30-50-46(33-37)55-56-45-18-11-19-48(69)63(45)74-64(56)62-58(60(55)70(50)39-12-3-1-4-13-39)47-34-38(68)26-31-51(47)72(62)41-27-22-35(23-28-41)36-24-29-44-53(32-36)75-66-57(44)54-42-16-7-9-20-49(42)71(40-14-5-2-6-15-40)61(54)65-59(66)43-17-8-10-21-52(43)73-65/h1-34H
InChIKeyLQJDRSWJBMZLGH-UHFFFAOYSA-N
MW990.08 g/mol
LogP19.23
Rot. Bonds4

About 21-phenyl-6-[4-(5,14,23-trifluoro-9-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaen-18-yl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene

21-phenyl-6-[4-(5,14,23-trifluoro-9-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaen-18-yl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene (PubChem CID 134232976) has the molecular formula C66H34F3N3O2S and a molecular weight of 990.08 g/mol. Its IUPAC name is 21-phenyl-6-[4-(5,14,23-trifluoro-9-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaen-18-yl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene.

Molecular Properties

Compound Name21-phenyl-6-[4-(5,14,23-trifluoro-9-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaen-18-yl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
PubChem CID134232976
Molecular FormulaC66H34F3N3O2S
Molecular Weight990.08 g/mol
Exact Mass989.23
IUPAC Name21-phenyl-6-[4-(5,14,23-trifluoro-9-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaen-18-yl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
SMILESFc1ccc2c(c1)c1c(c3oc4c(F)cccc4c3c3c4cc(F)ccc4n(-c4ccccc4)c31)n2-c1ccc(-c2ccc3c(c2)sc2c4c5ccccc5oc4c4c(c5ccccc5n4-c4ccccc4)c32)cc1
InChIInChI=1S/C66H34F3N3O2S/c67-37-25-30-50-46(33-37)55-56-45-18-11-19-48(69)63(45)74-64(56)62-58(60(55)70(50)39-12-3-1-4-13-39)47-34-38(68)26-31-51(47)72(62)41-27-22-35(23-28-41)36-24-29-44-53(32-36)75-66-57(44)54-42-16-7-9-20-49(42)71(40-14-5-2-6-15-40)61(54)65-59(66)43-17-8-10-21-52(43)73-65/h1-34H
InChIKeyLQJDRSWJBMZLGH-UHFFFAOYSA-N
XLogP19.23
TPSA41.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.08
LogP ≤ 519.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 21-phenyl-6-[4-(5,14,23-trifluoro-9-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaen-18-yl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-phenyl-6-[4-(5,14,23-trifluoro-9-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaen-18-yl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene?
The IUPAC name of 21-phenyl-6-[4-(5,14,23-trifluoro-9-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaen-18-yl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene (CID 134232976) is 21-phenyl-6-[4-(5,14,23-trifluoro-9-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaen-18-yl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene.
What is the SMILES notation for 21-phenyl-6-[4-(5,14,23-trifluoro-9-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaen-18-yl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene?
The canonical SMILES for 21-phenyl-6-[4-(5,14,23-trifluoro-9-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaen-18-yl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene is Fc1ccc2c(c1)c1c(c3oc4c(F)cccc4c3c3c4cc(F)ccc4n(-c4ccccc4)c31)n2-c1ccc(-c2ccc3c(c2)sc2c4c5ccccc5oc4c4c(c5ccccc5n4-c4ccccc4)c32)cc1.
What is the InChIKey of 21-phenyl-6-[4-(5,14,23-trifluoro-9-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaen-18-yl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene?
The InChIKey is LQJDRSWJBMZLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H34F3N3O2S/c67-37-25-30-50-46(33-37)55-56-45-18-11-19-48(69)63(45)74-64(56)62-58(60(55)70(50)39-12-3-1-4-13-39)47-34-38(68)26-31-51(47)72(62)41-27-22-35(23-28-41)36-24-29-44-53(32-36)75-66-57(44)54-42-16-7-9-20-49(42)71(40-14-5-2-6-15-40)61(54)65-59(66)43-17-8-10-21-52(43)73-65/h1-34H.
What are the key properties of 21-phenyl-6-[4-(5,14,23-trifluoro-9-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaen-18-yl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene?
21-phenyl-6-[4-(5,14,23-trifluoro-9-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaen-18-yl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene has a molecular weight of 990.08 g/mol, XLogP of 19.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 21-phenyl-6-[4-(5,14,23-trifluoro-9-phenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaen-18-yl)phenyl]-18-oxa-9-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene is sourced from PubChem (CID 134232976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).