5-[3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-18-phenyl-9-pyridin-2-yl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene

C87H51N7O2 — CID 134232995

IUPAC5-[3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-18-phenyl-9-pyridin-2-yl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7oc6c6c(c7ccccc7n6-c6cccc(-c7ccc8c(c7)c7c9c%10ccccc%10oc9c9c(c%10ccccc%10n9-c9ccccc9)c7n8-c7ccccn7)c6)c54)cc3)n2)cc1
InChIInChI=1S/C87H51N7O2/c1-4-23-52(24-5-1)66-51-67(53-25-6-2-7-26-53)90-87(89-66)54-42-45-58(46-43-54)91-68-36-15-10-31-60(68)75-77-63-34-13-18-39-72(63)95-85(77)84-79(81(75)91)62-33-12-17-38-70(62)93(84)59-30-22-27-55(49-59)56-44-47-71-65(50-56)76-78-64-35-14-19-40-73(64)96-86(78)83-80(82(76)94(71)74-41-20-21-48-88-74)61-32-11-16-37-69(61)92(83)57-28-8-3-9-29-57/h1-51H
InChIKeyKIFDVMKRSLBTSR-UHFFFAOYSA-N
MW1226.41 g/mol
LogP22.73
Rot. Bonds8

About 5-[3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-18-phenyl-9-pyridin-2-yl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene

5-[3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-18-phenyl-9-pyridin-2-yl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene (PubChem CID 134232995) has the molecular formula C87H51N7O2 and a molecular weight of 1226.41 g/mol. Its IUPAC name is 5-[3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-18-phenyl-9-pyridin-2-yl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene.

Molecular Properties

Compound Name5-[3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-18-phenyl-9-pyridin-2-yl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
PubChem CID134232995
Molecular FormulaC87H51N7O2
Molecular Weight1226.41 g/mol
Exact Mass1225.41
IUPAC Name5-[3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-18-phenyl-9-pyridin-2-yl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7oc6c6c(c7ccccc7n6-c6cccc(-c7ccc8c(c7)c7c9c%10ccccc%10oc9c9c(c%10ccccc%10n9-c9ccccc9)c7n8-c7ccccn7)c6)c54)cc3)n2)cc1
InChIInChI=1S/C87H51N7O2/c1-4-23-52(24-5-1)66-51-67(53-25-6-2-7-26-53)90-87(89-66)54-42-45-58(46-43-54)91-68-36-15-10-31-60(68)75-77-63-34-13-18-39-72(63)95-85(77)84-79(81(75)91)62-33-12-17-38-70(62)93(84)59-30-22-27-55(49-59)56-44-47-71-65(50-56)76-78-64-35-14-19-40-73(64)96-86(78)83-80(82(76)94(71)74-41-20-21-48-88-74)61-32-11-16-37-69(61)92(83)57-28-8-3-9-29-57/h1-51H
InChIKeyKIFDVMKRSLBTSR-UHFFFAOYSA-N
XLogP22.73
TPSA84.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001226.41
LogP ≤ 522.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-18-phenyl-9-pyridin-2-yl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-18-phenyl-9-pyridin-2-yl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene?
The IUPAC name of 5-[3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-18-phenyl-9-pyridin-2-yl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene (CID 134232995) is 5-[3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-18-phenyl-9-pyridin-2-yl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene.
What is the SMILES notation for 5-[3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-18-phenyl-9-pyridin-2-yl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene?
The canonical SMILES for 5-[3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-18-phenyl-9-pyridin-2-yl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6c7ccccc7oc6c6c(c7ccccc7n6-c6cccc(-c7ccc8c(c7)c7c9c%10ccccc%10oc9c9c(c%10ccccc%10n9-c9ccccc9)c7n8-c7ccccn7)c6)c54)cc3)n2)cc1.
What is the InChIKey of 5-[3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-18-phenyl-9-pyridin-2-yl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene?
The InChIKey is KIFDVMKRSLBTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H51N7O2/c1-4-23-52(24-5-1)66-51-67(53-25-6-2-7-26-53)90-87(89-66)54-42-45-58(46-43-54)91-68-36-15-10-31-60(68)75-77-63-34-13-18-39-72(63)95-85(77)84-79(81(75)91)62-33-12-17-38-70(62)93(84)59-30-22-27-55(49-59)56-44-47-71-65(50-56)76-78-64-35-14-19-40-73(64)96-86(78)83-80(82(76)94(71)74-41-20-21-48-88-74)61-32-11-16-37-69(61)92(83)57-28-8-3-9-29-57/h1-51H.
What are the key properties of 5-[3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-18-phenyl-9-pyridin-2-yl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene?
5-[3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-18-phenyl-9-pyridin-2-yl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene has a molecular weight of 1226.41 g/mol, XLogP of 22.73, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl]phenyl]-18-phenyl-9-pyridin-2-yl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene is sourced from PubChem (CID 134232995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).