2-[3-[3-[15-(3-fluorophenyl)-15-phenyl-26-oxaheptacyclo[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-dodecaen-18-yl]phenyl]phenyl]pyrazine

C54H33FN2O — CID 140939333

IUPAC2-[3-[3-[15-(3-fluorophenyl)-15-phenyl-26-oxaheptacyclo[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-dodecaen-18-yl]phenyl]phenyl]pyrazine
SMILESFc1cccc(C2(c3ccccc3)c3ccc4c(c3-c3c2cc(-c2cccc(-c5cccc(-c6cnccn6)c5)c2)c2c3oc3ccccc32)-c2ccccc2C4)c1
InChIInChI=1S/C54H33FN2O/c55-41-19-10-18-40(30-41)54(39-16-2-1-3-17-39)45-24-23-38-29-35-11-4-5-20-42(35)49(38)51(45)52-46(54)31-44(50-43-21-6-7-22-48(43)58-53(50)52)36-14-8-12-33(27-36)34-13-9-15-37(28-34)47-32-56-25-26-57-47/h1-28,30-32H,29H2
InChIKeyYGCDZOFPDIPVFO-UHFFFAOYSA-N
MW744.87 g/mol
LogP13.45
Rot. Bonds5

About 2-[3-[3-[15-(3-fluorophenyl)-15-phenyl-26-oxaheptacyclo[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-dodecaen-18-yl]phenyl]phenyl]pyrazine

2-[3-[3-[15-(3-fluorophenyl)-15-phenyl-26-oxaheptacyclo[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-dodecaen-18-yl]phenyl]phenyl]pyrazine (PubChem CID 140939333) has the molecular formula C54H33FN2O and a molecular weight of 744.87 g/mol. Its IUPAC name is 2-[3-[3-[15-(3-fluorophenyl)-15-phenyl-26-oxaheptacyclo[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-dodecaen-18-yl]phenyl]phenyl]pyrazine.

Molecular Properties

Compound Name2-[3-[3-[15-(3-fluorophenyl)-15-phenyl-26-oxaheptacyclo[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-dodecaen-18-yl]phenyl]phenyl]pyrazine
PubChem CID140939333
Molecular FormulaC54H33FN2O
Molecular Weight744.87 g/mol
Exact Mass744.26
IUPAC Name2-[3-[3-[15-(3-fluorophenyl)-15-phenyl-26-oxaheptacyclo[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-dodecaen-18-yl]phenyl]phenyl]pyrazine
SMILESFc1cccc(C2(c3ccccc3)c3ccc4c(c3-c3c2cc(-c2cccc(-c5cccc(-c6cnccn6)c5)c2)c2c3oc3ccccc32)-c2ccccc2C4)c1
InChIInChI=1S/C54H33FN2O/c55-41-19-10-18-40(30-41)54(39-16-2-1-3-17-39)45-24-23-38-29-35-11-4-5-20-42(35)49(38)51(45)52-46(54)31-44(50-43-21-6-7-22-48(43)58-53(50)52)36-14-8-12-33(27-36)34-13-9-15-37(28-34)47-32-56-25-26-57-47/h1-28,30-32H,29H2
InChIKeyYGCDZOFPDIPVFO-UHFFFAOYSA-N
XLogP13.45
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.87
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[3-[3-[15-(3-fluorophenyl)-15-phenyl-26-oxaheptacyclo[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-dodecaen-18-yl]phenyl]phenyl]pyrazine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[15-(3-fluorophenyl)-15-phenyl-26-oxaheptacyclo[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-dodecaen-18-yl]phenyl]phenyl]pyrazine?
The IUPAC name of 2-[3-[3-[15-(3-fluorophenyl)-15-phenyl-26-oxaheptacyclo[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-dodecaen-18-yl]phenyl]phenyl]pyrazine (CID 140939333) is 2-[3-[3-[15-(3-fluorophenyl)-15-phenyl-26-oxaheptacyclo[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-dodecaen-18-yl]phenyl]phenyl]pyrazine.
What is the SMILES notation for 2-[3-[3-[15-(3-fluorophenyl)-15-phenyl-26-oxaheptacyclo[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-dodecaen-18-yl]phenyl]phenyl]pyrazine?
The canonical SMILES for 2-[3-[3-[15-(3-fluorophenyl)-15-phenyl-26-oxaheptacyclo[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-dodecaen-18-yl]phenyl]phenyl]pyrazine is Fc1cccc(C2(c3ccccc3)c3ccc4c(c3-c3c2cc(-c2cccc(-c5cccc(-c6cnccn6)c5)c2)c2c3oc3ccccc32)-c2ccccc2C4)c1.
What is the InChIKey of 2-[3-[3-[15-(3-fluorophenyl)-15-phenyl-26-oxaheptacyclo[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-dodecaen-18-yl]phenyl]phenyl]pyrazine?
The InChIKey is YGCDZOFPDIPVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33FN2O/c55-41-19-10-18-40(30-41)54(39-16-2-1-3-17-39)45-24-23-38-29-35-11-4-5-20-42(35)49(38)51(45)52-46(54)31-44(50-43-21-6-7-22-48(43)58-53(50)52)36-14-8-12-33(27-36)34-13-9-15-37(28-34)47-32-56-25-26-57-47/h1-28,30-32H,29H2.
What are the key properties of 2-[3-[3-[15-(3-fluorophenyl)-15-phenyl-26-oxaheptacyclo[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-dodecaen-18-yl]phenyl]phenyl]pyrazine?
2-[3-[3-[15-(3-fluorophenyl)-15-phenyl-26-oxaheptacyclo[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-dodecaen-18-yl]phenyl]phenyl]pyrazine has a molecular weight of 744.87 g/mol, XLogP of 13.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[15-(3-fluorophenyl)-15-phenyl-26-oxaheptacyclo[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-dodecaen-18-yl]phenyl]phenyl]pyrazine is sourced from PubChem (CID 140939333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).