2-[3-[3-(3-pyridin-2-ylphenyl)-8-(2,4,6-trifluorophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl]phenyl]pyridine

C58H31F3N2 — CID 58068248

IUPAC2-[3-[3-(3-pyridin-2-ylphenyl)-8-(2,4,6-trifluorophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl]phenyl]pyridine
SMILESFc1cc(F)c(-c2ccc3c4c(-c5cccc(-c6ccccn6)c5)c5c(cc6c7ccccc7c7cccc5c76)c(-c5cccc(-c6ccccn6)c5)c4c4cccc2c43)c(F)c1
InChIInChI=1S/C58H31F3N2/c59-36-29-47(60)56(48(61)30-36)41-23-24-44-53-40(41)18-10-20-43(53)57-51(34-13-7-11-32(27-34)49-21-3-5-25-62-49)46-31-45-38-16-2-1-15-37(38)39-17-9-19-42(54(39)45)55(46)52(58(44)57)35-14-8-12-33(28-35)50-22-4-6-26-63-50/h1-31H
InChIKeyWJCGPTFMJGKCRB-UHFFFAOYSA-N
MW812.89 g/mol
LogP16.18
Rot. Bonds5

About 2-[3-[3-(3-pyridin-2-ylphenyl)-8-(2,4,6-trifluorophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl]phenyl]pyridine

2-[3-[3-(3-pyridin-2-ylphenyl)-8-(2,4,6-trifluorophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl]phenyl]pyridine (PubChem CID 58068248) has the molecular formula C58H31F3N2 and a molecular weight of 812.89 g/mol. Its IUPAC name is 2-[3-[3-(3-pyridin-2-ylphenyl)-8-(2,4,6-trifluorophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl]phenyl]pyridine.

Molecular Properties

Compound Name2-[3-[3-(3-pyridin-2-ylphenyl)-8-(2,4,6-trifluorophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl]phenyl]pyridine
PubChem CID58068248
Molecular FormulaC58H31F3N2
Molecular Weight812.89 g/mol
Exact Mass812.24
IUPAC Name2-[3-[3-(3-pyridin-2-ylphenyl)-8-(2,4,6-trifluorophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl]phenyl]pyridine
SMILESFc1cc(F)c(-c2ccc3c4c(-c5cccc(-c6ccccn6)c5)c5c(cc6c7ccccc7c7cccc5c76)c(-c5cccc(-c6ccccn6)c5)c4c4cccc2c43)c(F)c1
InChIInChI=1S/C58H31F3N2/c59-36-29-47(60)56(48(61)30-36)41-23-24-44-53-40(41)18-10-20-43(53)57-51(34-13-7-11-32(27-34)49-21-3-5-25-62-49)46-31-45-38-16-2-1-15-37(38)39-17-9-19-42(54(39)45)55(46)52(58(44)57)35-14-8-12-33(28-35)50-22-4-6-26-63-50/h1-31H
InChIKeyWJCGPTFMJGKCRB-UHFFFAOYSA-N
XLogP16.18
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.89
LogP ≤ 516.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-pyridin-2-ylphenyl)-8-(2,4,6-trifluorophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl]phenyl]pyridine?
The IUPAC name of 2-[3-[3-(3-pyridin-2-ylphenyl)-8-(2,4,6-trifluorophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl]phenyl]pyridine (CID 58068248) is 2-[3-[3-(3-pyridin-2-ylphenyl)-8-(2,4,6-trifluorophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl]phenyl]pyridine.
What is the SMILES notation for 2-[3-[3-(3-pyridin-2-ylphenyl)-8-(2,4,6-trifluorophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl]phenyl]pyridine?
The canonical SMILES for 2-[3-[3-(3-pyridin-2-ylphenyl)-8-(2,4,6-trifluorophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl]phenyl]pyridine is Fc1cc(F)c(-c2ccc3c4c(-c5cccc(-c6ccccn6)c5)c5c(cc6c7ccccc7c7cccc5c76)c(-c5cccc(-c6ccccn6)c5)c4c4cccc2c43)c(F)c1.
What is the InChIKey of 2-[3-[3-(3-pyridin-2-ylphenyl)-8-(2,4,6-trifluorophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl]phenyl]pyridine?
The InChIKey is WJCGPTFMJGKCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H31F3N2/c59-36-29-47(60)56(48(61)30-36)41-23-24-44-53-40(41)18-10-20-43(53)57-51(34-13-7-11-32(27-34)49-21-3-5-25-62-49)46-31-45-38-16-2-1-15-37(38)39-17-9-19-42(54(39)45)55(46)52(58(44)57)35-14-8-12-33(28-35)50-22-4-6-26-63-50/h1-31H.
What are the key properties of 2-[3-[3-(3-pyridin-2-ylphenyl)-8-(2,4,6-trifluorophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl]phenyl]pyridine?
2-[3-[3-(3-pyridin-2-ylphenyl)-8-(2,4,6-trifluorophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl]phenyl]pyridine has a molecular weight of 812.89 g/mol, XLogP of 16.18, 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)-8-(2,4,6-trifluorophenyl)-15-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl]phenyl]pyridine is sourced from PubChem (CID 58068248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).