2-[4-[18-cyclohexa-1,3-dien-1-yl-15-(3-fluorocyclohexa-1,3-dien-1-yl)-15-(3-fluorophenyl)-3-oxa-12-thiahexacyclo[12.11.0.02,10.04,9.016,25.019,24]pentacosa-1(14),2(10),4,6,8,17,19,21,23-nonaen-11-yl]phenyl]pyridine

C52H39F2NOS — CID 163946605

IUPAC2-[4-[18-cyclohexa-1,3-dien-1-yl-15-(3-fluorocyclohexa-1,3-dien-1-yl)-15-(3-fluorophenyl)-3-oxa-12-thiahexacyclo[12.11.0.02,10.04,9.016,25.019,24]pentacosa-1(14),2(10),4,6,8,17,19,21,23-nonaen-11-yl]phenyl]pyridine
SMILESFC1=CCCC(C2(c3cccc(F)c3)C3=C(c4oc5ccccc5c4C(c4ccc(-c5ccccn5)cc4)SC3)C3c4ccccc4C(C4=CC=CCC4)=CC32)=C1
InChIInChI=1S/C52H39F2NOS/c53-37-16-10-14-35(28-37)52(36-15-11-17-38(54)29-36)43-30-42(32-12-2-1-3-13-32)39-18-4-5-19-40(39)47(43)49-44(52)31-57-51(48-41-20-6-7-22-46(41)56-50(48)49)34-25-23-33(24-26-34)45-21-8-9-27-55-45/h1-2,4-10,12,14,16-30,43,47,51H,3,11,13,15,31H2
InChIKeyRVQLBYLZCWGSKV-UHFFFAOYSA-N
MW763.95 g/mol
LogP13.82
Rot. Bonds5

About 2-[4-[18-cyclohexa-1,3-dien-1-yl-15-(3-fluorocyclohexa-1,3-dien-1-yl)-15-(3-fluorophenyl)-3-oxa-12-thiahexacyclo[12.11.0.02,10.04,9.016,25.019,24]pentacosa-1(14),2(10),4,6,8,17,19,21,23-nonaen-11-yl]phenyl]pyridine

2-[4-[18-cyclohexa-1,3-dien-1-yl-15-(3-fluorocyclohexa-1,3-dien-1-yl)-15-(3-fluorophenyl)-3-oxa-12-thiahexacyclo[12.11.0.02,10.04,9.016,25.019,24]pentacosa-1(14),2(10),4,6,8,17,19,21,23-nonaen-11-yl]phenyl]pyridine (PubChem CID 163946605) has the molecular formula C52H39F2NOS and a molecular weight of 763.95 g/mol. Its IUPAC name is 2-[4-[18-cyclohexa-1,3-dien-1-yl-15-(3-fluorocyclohexa-1,3-dien-1-yl)-15-(3-fluorophenyl)-3-oxa-12-thiahexacyclo[12.11.0.02,10.04,9.016,25.019,24]pentacosa-1(14),2(10),4,6,8,17,19,21,23-nonaen-11-yl]phenyl]pyridine.

Molecular Properties

Compound Name2-[4-[18-cyclohexa-1,3-dien-1-yl-15-(3-fluorocyclohexa-1,3-dien-1-yl)-15-(3-fluorophenyl)-3-oxa-12-thiahexacyclo[12.11.0.02,10.04,9.016,25.019,24]pentacosa-1(14),2(10),4,6,8,17,19,21,23-nonaen-11-yl]phenyl]pyridine
PubChem CID163946605
Molecular FormulaC52H39F2NOS
Molecular Weight763.95 g/mol
Exact Mass763.27
IUPAC Name2-[4-[18-cyclohexa-1,3-dien-1-yl-15-(3-fluorocyclohexa-1,3-dien-1-yl)-15-(3-fluorophenyl)-3-oxa-12-thiahexacyclo[12.11.0.02,10.04,9.016,25.019,24]pentacosa-1(14),2(10),4,6,8,17,19,21,23-nonaen-11-yl]phenyl]pyridine
SMILESFC1=CCCC(C2(c3cccc(F)c3)C3=C(c4oc5ccccc5c4C(c4ccc(-c5ccccn5)cc4)SC3)C3c4ccccc4C(C4=CC=CCC4)=CC32)=C1
InChIInChI=1S/C52H39F2NOS/c53-37-16-10-14-35(28-37)52(36-15-11-17-38(54)29-36)43-30-42(32-12-2-1-3-13-32)39-18-4-5-19-40(39)47(43)49-44(52)31-57-51(48-41-20-6-7-22-46(41)56-50(48)49)34-25-23-33(24-26-34)45-21-8-9-27-55-45/h1-2,4-10,12,14,16-30,43,47,51H,3,11,13,15,31H2
InChIKeyRVQLBYLZCWGSKV-UHFFFAOYSA-N
XLogP13.82
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.95
LogP ≤ 513.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-[18-cyclohexa-1,3-dien-1-yl-15-(3-fluorocyclohexa-1,3-dien-1-yl)-15-(3-fluorophenyl)-3-oxa-12-thiahexacyclo[12.11.0.02,10.04,9.016,25.019,24]pentacosa-1(14),2(10),4,6,8,17,19,21,23-nonaen-11-yl]phenyl]pyridine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[18-cyclohexa-1,3-dien-1-yl-15-(3-fluorocyclohexa-1,3-dien-1-yl)-15-(3-fluorophenyl)-3-oxa-12-thiahexacyclo[12.11.0.02,10.04,9.016,25.019,24]pentacosa-1(14),2(10),4,6,8,17,19,21,23-nonaen-11-yl]phenyl]pyridine?
The IUPAC name of 2-[4-[18-cyclohexa-1,3-dien-1-yl-15-(3-fluorocyclohexa-1,3-dien-1-yl)-15-(3-fluorophenyl)-3-oxa-12-thiahexacyclo[12.11.0.02,10.04,9.016,25.019,24]pentacosa-1(14),2(10),4,6,8,17,19,21,23-nonaen-11-yl]phenyl]pyridine (CID 163946605) is 2-[4-[18-cyclohexa-1,3-dien-1-yl-15-(3-fluorocyclohexa-1,3-dien-1-yl)-15-(3-fluorophenyl)-3-oxa-12-thiahexacyclo[12.11.0.02,10.04,9.016,25.019,24]pentacosa-1(14),2(10),4,6,8,17,19,21,23-nonaen-11-yl]phenyl]pyridine.
What is the SMILES notation for 2-[4-[18-cyclohexa-1,3-dien-1-yl-15-(3-fluorocyclohexa-1,3-dien-1-yl)-15-(3-fluorophenyl)-3-oxa-12-thiahexacyclo[12.11.0.02,10.04,9.016,25.019,24]pentacosa-1(14),2(10),4,6,8,17,19,21,23-nonaen-11-yl]phenyl]pyridine?
The canonical SMILES for 2-[4-[18-cyclohexa-1,3-dien-1-yl-15-(3-fluorocyclohexa-1,3-dien-1-yl)-15-(3-fluorophenyl)-3-oxa-12-thiahexacyclo[12.11.0.02,10.04,9.016,25.019,24]pentacosa-1(14),2(10),4,6,8,17,19,21,23-nonaen-11-yl]phenyl]pyridine is FC1=CCCC(C2(c3cccc(F)c3)C3=C(c4oc5ccccc5c4C(c4ccc(-c5ccccn5)cc4)SC3)C3c4ccccc4C(C4=CC=CCC4)=CC32)=C1.
What is the InChIKey of 2-[4-[18-cyclohexa-1,3-dien-1-yl-15-(3-fluorocyclohexa-1,3-dien-1-yl)-15-(3-fluorophenyl)-3-oxa-12-thiahexacyclo[12.11.0.02,10.04,9.016,25.019,24]pentacosa-1(14),2(10),4,6,8,17,19,21,23-nonaen-11-yl]phenyl]pyridine?
The InChIKey is RVQLBYLZCWGSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39F2NOS/c53-37-16-10-14-35(28-37)52(36-15-11-17-38(54)29-36)43-30-42(32-12-2-1-3-13-32)39-18-4-5-19-40(39)47(43)49-44(52)31-57-51(48-41-20-6-7-22-46(41)56-50(48)49)34-25-23-33(24-26-34)45-21-8-9-27-55-45/h1-2,4-10,12,14,16-30,43,47,51H,3,11,13,15,31H2.
What are the key properties of 2-[4-[18-cyclohexa-1,3-dien-1-yl-15-(3-fluorocyclohexa-1,3-dien-1-yl)-15-(3-fluorophenyl)-3-oxa-12-thiahexacyclo[12.11.0.02,10.04,9.016,25.019,24]pentacosa-1(14),2(10),4,6,8,17,19,21,23-nonaen-11-yl]phenyl]pyridine?
2-[4-[18-cyclohexa-1,3-dien-1-yl-15-(3-fluorocyclohexa-1,3-dien-1-yl)-15-(3-fluorophenyl)-3-oxa-12-thiahexacyclo[12.11.0.02,10.04,9.016,25.019,24]pentacosa-1(14),2(10),4,6,8,17,19,21,23-nonaen-11-yl]phenyl]pyridine has a molecular weight of 763.95 g/mol, XLogP of 13.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[18-cyclohexa-1,3-dien-1-yl-15-(3-fluorocyclohexa-1,3-dien-1-yl)-15-(3-fluorophenyl)-3-oxa-12-thiahexacyclo[12.11.0.02,10.04,9.016,25.019,24]pentacosa-1(14),2(10),4,6,8,17,19,21,23-nonaen-11-yl]phenyl]pyridine is sourced from PubChem (CID 163946605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).