2-[4-(2'-fluorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-yl)phenyl]-4,6-diphenylpyrimidine

C59H33FN2O2 — CID 140939322

IUPAC2-[4-(2'-fluorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-yl)phenyl]-4,6-diphenylpyrimidine
SMILESFc1ccc2c(c1)C1(c3ccccc3-2)c2ccc3c(oc4ccccc43)c2-c2c1cc(-c1ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc1)c1oc3ccccc3c21
InChIInChI=1S/C59H33FN2O2/c60-38-27-28-40-39-17-7-10-20-45(39)59(47(40)31-38)46-30-29-42-41-18-8-11-21-51(41)63-56(42)55(46)54-48(59)32-44(57-53(54)43-19-9-12-22-52(43)64-57)34-23-25-37(26-24-34)58-61-49(35-13-3-1-4-14-35)33-50(62-58)36-15-5-2-6-16-36/h1-33H
InChIKeyBBIBMGRFURRWBO-UHFFFAOYSA-N
MW820.92 g/mol
LogP15.43
Rot. Bonds4

About 2-[4-(2'-fluorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-yl)phenyl]-4,6-diphenylpyrimidine

2-[4-(2'-fluorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-yl)phenyl]-4,6-diphenylpyrimidine (PubChem CID 140939322) has the molecular formula C59H33FN2O2 and a molecular weight of 820.92 g/mol. Its IUPAC name is 2-[4-(2'-fluorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-yl)phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[4-(2'-fluorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-yl)phenyl]-4,6-diphenylpyrimidine
PubChem CID140939322
Molecular FormulaC59H33FN2O2
Molecular Weight820.92 g/mol
Exact Mass820.25
IUPAC Name2-[4-(2'-fluorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-yl)phenyl]-4,6-diphenylpyrimidine
SMILESFc1ccc2c(c1)C1(c3ccccc3-2)c2ccc3c(oc4ccccc43)c2-c2c1cc(-c1ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc1)c1oc3ccccc3c21
InChIInChI=1S/C59H33FN2O2/c60-38-27-28-40-39-17-7-10-20-45(39)59(47(40)31-38)46-30-29-42-41-18-8-11-21-51(41)63-56(42)55(46)54-48(59)32-44(57-53(54)43-19-9-12-22-52(43)64-57)34-23-25-37(26-24-34)58-61-49(35-13-3-1-4-14-35)33-50(62-58)36-15-5-2-6-16-36/h1-33H
InChIKeyBBIBMGRFURRWBO-UHFFFAOYSA-N
XLogP15.43
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.92
LogP ≤ 515.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(2'-fluorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-yl)phenyl]-4,6-diphenylpyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2'-fluorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-yl)phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[4-(2'-fluorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-yl)phenyl]-4,6-diphenylpyrimidine (CID 140939322) is 2-[4-(2'-fluorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-yl)phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[4-(2'-fluorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-yl)phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[4-(2'-fluorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-yl)phenyl]-4,6-diphenylpyrimidine is Fc1ccc2c(c1)C1(c3ccccc3-2)c2ccc3c(oc4ccccc43)c2-c2c1cc(-c1ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc1)c1oc3ccccc3c21.
What is the InChIKey of 2-[4-(2'-fluorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-yl)phenyl]-4,6-diphenylpyrimidine?
The InChIKey is BBIBMGRFURRWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H33FN2O2/c60-38-27-28-40-39-17-7-10-20-45(39)59(47(40)31-38)46-30-29-42-41-18-8-11-21-51(41)63-56(42)55(46)54-48(59)32-44(57-53(54)43-19-9-12-22-52(43)64-57)34-23-25-37(26-24-34)58-61-49(35-13-3-1-4-14-35)33-50(62-58)36-15-5-2-6-16-36/h1-33H.
What are the key properties of 2-[4-(2'-fluorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-yl)phenyl]-4,6-diphenylpyrimidine?
2-[4-(2'-fluorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-yl)phenyl]-4,6-diphenylpyrimidine has a molecular weight of 820.92 g/mol, XLogP of 15.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2'-fluorospiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene-15,9'-fluorene]-12-yl)phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 140939322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).