2-[3-[3-(3-pyridin-2-ylphenyl)-28-(2,4,6-trifluorophenyl)-19-nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaenyl]phenyl]pyridine

C62H33F3N2 — CID 88888720

IUPAC2-[3-[3-(3-pyridin-2-ylphenyl)-28-(2,4,6-trifluorophenyl)-19-nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaenyl]phenyl]pyridine
SMILESFc1cc(F)c(-c2ccc3cc4c5c(-c6cccc(-c7ccccn7)c6)c6c(cc7c8ccccc8c8cccc6c87)c(-c6cccc(-c7ccccn7)c6)c5c5cccc(c3c2)c54)c(F)c1
InChIInChI=1S/C62H33F3N2/c63-40-31-51(64)56(52(65)32-40)39-24-23-34-29-49-59-44(47(34)30-39)18-10-20-46(59)61-55(37-13-7-11-35(27-37)53-21-3-5-25-66-53)50-33-48-42-16-2-1-15-41(42)43-17-9-19-45(58(43)48)60(50)57(62(49)61)38-14-8-12-36(28-38)54-22-4-6-26-67-54/h1-33H
InChIKeyJUIACFIURANGCH-UHFFFAOYSA-N
MW862.95 g/mol
LogP17.33
Rot. Bonds5

About 2-[3-[3-(3-pyridin-2-ylphenyl)-28-(2,4,6-trifluorophenyl)-19-nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaenyl]phenyl]pyridine

2-[3-[3-(3-pyridin-2-ylphenyl)-28-(2,4,6-trifluorophenyl)-19-nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaenyl]phenyl]pyridine (PubChem CID 88888720) has the molecular formula C62H33F3N2 and a molecular weight of 862.95 g/mol. Its IUPAC name is 2-[3-[3-(3-pyridin-2-ylphenyl)-28-(2,4,6-trifluorophenyl)-19-nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaenyl]phenyl]pyridine.

Molecular Properties

Compound Name2-[3-[3-(3-pyridin-2-ylphenyl)-28-(2,4,6-trifluorophenyl)-19-nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaenyl]phenyl]pyridine
PubChem CID88888720
Molecular FormulaC62H33F3N2
Molecular Weight862.95 g/mol
Exact Mass862.26
IUPAC Name2-[3-[3-(3-pyridin-2-ylphenyl)-28-(2,4,6-trifluorophenyl)-19-nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaenyl]phenyl]pyridine
SMILESFc1cc(F)c(-c2ccc3cc4c5c(-c6cccc(-c7ccccn7)c6)c6c(cc7c8ccccc8c8cccc6c87)c(-c6cccc(-c7ccccn7)c6)c5c5cccc(c3c2)c54)c(F)c1
InChIInChI=1S/C62H33F3N2/c63-40-31-51(64)56(52(65)32-40)39-24-23-34-29-49-59-44(47(34)30-39)18-10-20-46(59)61-55(37-13-7-11-35(27-37)53-21-3-5-25-66-53)50-33-48-42-16-2-1-15-41(42)43-17-9-19-45(58(43)48)60(50)57(62(49)61)38-14-8-12-36(28-38)54-22-4-6-26-67-54/h1-33H
InChIKeyJUIACFIURANGCH-UHFFFAOYSA-N
XLogP17.33
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.95
LogP ≤ 517.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[3-[3-(3-pyridin-2-ylphenyl)-28-(2,4,6-trifluorophenyl)-19-nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaenyl]phenyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-pyridin-2-ylphenyl)-28-(2,4,6-trifluorophenyl)-19-nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaenyl]phenyl]pyridine?
The IUPAC name of 2-[3-[3-(3-pyridin-2-ylphenyl)-28-(2,4,6-trifluorophenyl)-19-nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaenyl]phenyl]pyridine (CID 88888720) is 2-[3-[3-(3-pyridin-2-ylphenyl)-28-(2,4,6-trifluorophenyl)-19-nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaenyl]phenyl]pyridine.
What is the SMILES notation for 2-[3-[3-(3-pyridin-2-ylphenyl)-28-(2,4,6-trifluorophenyl)-19-nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaenyl]phenyl]pyridine?
The canonical SMILES for 2-[3-[3-(3-pyridin-2-ylphenyl)-28-(2,4,6-trifluorophenyl)-19-nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaenyl]phenyl]pyridine is Fc1cc(F)c(-c2ccc3cc4c5c(-c6cccc(-c7ccccn7)c6)c6c(cc7c8ccccc8c8cccc6c87)c(-c6cccc(-c7ccccn7)c6)c5c5cccc(c3c2)c54)c(F)c1.
What is the InChIKey of 2-[3-[3-(3-pyridin-2-ylphenyl)-28-(2,4,6-trifluorophenyl)-19-nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaenyl]phenyl]pyridine?
The InChIKey is JUIACFIURANGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H33F3N2/c63-40-31-51(64)56(52(65)32-40)39-24-23-34-29-49-59-44(47(34)30-39)18-10-20-46(59)61-55(37-13-7-11-35(27-37)53-21-3-5-25-66-53)50-33-48-42-16-2-1-15-41(42)43-17-9-19-45(58(43)48)60(50)57(62(49)61)38-14-8-12-36(28-38)54-22-4-6-26-67-54/h1-33H.
What are the key properties of 2-[3-[3-(3-pyridin-2-ylphenyl)-28-(2,4,6-trifluorophenyl)-19-nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaenyl]phenyl]pyridine?
2-[3-[3-(3-pyridin-2-ylphenyl)-28-(2,4,6-trifluorophenyl)-19-nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaenyl]phenyl]pyridine has a molecular weight of 862.95 g/mol, XLogP of 17.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3-pyridin-2-ylphenyl)-28-(2,4,6-trifluorophenyl)-19-nonacyclo[19.11.1.15,9.02,20.04,18.010,15.025,33.026,31.016,34]tetratriaconta-1(33),2,4(18),5,7,9(34),10,12,14,16,19,21,23,25,27,29,31-heptadecaenyl]phenyl]pyridine is sourced from PubChem (CID 88888720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).