2-[13,17,31,35-tetramethyl-25-[5-(trifluoromethyl)-2-pyridinyl]-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]-5-(trifluoromethyl)pyridine

C54H32F6N2 — CID 164933367

IUPAC2-[13,17,31,35-tetramethyl-25-[5-(trifluoromethyl)-2-pyridinyl]-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]-5-(trifluoromethyl)pyridine
SMILESCc1cc2c3c(cc(C)cc3c1)-c1cc3c(cc1-2)c(-c1ccc(C(F)(F)F)cn1)cc1c2cc4c(cc2c(-c2ccc(C(F)(F)F)cn2)cc31)-c1cc(C)cc2cc(C)cc-4c12
InChIInChI=1S/C54H32F6N2/c1-25-9-29-11-27(3)15-47-41-19-37-33(17-39(41)45(13-25)51(29)47)35-21-44(50-8-6-32(24-62-50)54(58,59)60)38-20-42-40(46-14-26(2)10-30-12-28(4)16-48(42)52(30)46)18-34(38)36(35)22-43(37)49-7-5-31(23-61-49)53(55,56)57/h5-24H,1-4H3
InChIKeyCSOQSGBWGLHCOD-UHFFFAOYSA-N
MW822.85 g/mol
LogP16.14
Rot. Bonds2

About 2-[13,17,31,35-tetramethyl-25-[5-(trifluoromethyl)-2-pyridinyl]-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]-5-(trifluoromethyl)pyridine

2-[13,17,31,35-tetramethyl-25-[5-(trifluoromethyl)-2-pyridinyl]-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]-5-(trifluoromethyl)pyridine (PubChem CID 164933367) has the molecular formula C54H32F6N2 and a molecular weight of 822.85 g/mol. Its IUPAC name is 2-[13,17,31,35-tetramethyl-25-[5-(trifluoromethyl)-2-pyridinyl]-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[13,17,31,35-tetramethyl-25-[5-(trifluoromethyl)-2-pyridinyl]-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]-5-(trifluoromethyl)pyridine
PubChem CID164933367
Molecular FormulaC54H32F6N2
Molecular Weight822.85 g/mol
Exact Mass822.25
IUPAC Name2-[13,17,31,35-tetramethyl-25-[5-(trifluoromethyl)-2-pyridinyl]-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]-5-(trifluoromethyl)pyridine
SMILESCc1cc2c3c(cc(C)cc3c1)-c1cc3c(cc1-2)c(-c1ccc(C(F)(F)F)cn1)cc1c2cc4c(cc2c(-c2ccc(C(F)(F)F)cn2)cc31)-c1cc(C)cc2cc(C)cc-4c12
InChIInChI=1S/C54H32F6N2/c1-25-9-29-11-27(3)15-47-41-19-37-33(17-39(41)45(13-25)51(29)47)35-21-44(50-8-6-32(24-62-50)54(58,59)60)38-20-42-40(46-14-26(2)10-30-12-28(4)16-48(42)52(30)46)18-34(38)36(35)22-43(37)49-7-5-31(23-61-49)53(55,56)57/h5-24H,1-4H3
InChIKeyCSOQSGBWGLHCOD-UHFFFAOYSA-N
XLogP16.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.85
LogP ≤ 516.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[13,17,31,35-tetramethyl-25-[5-(trifluoromethyl)-2-pyridinyl]-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]-5-(trifluoromethyl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[13,17,31,35-tetramethyl-25-[5-(trifluoromethyl)-2-pyridinyl]-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[13,17,31,35-tetramethyl-25-[5-(trifluoromethyl)-2-pyridinyl]-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]-5-(trifluoromethyl)pyridine (CID 164933367) is 2-[13,17,31,35-tetramethyl-25-[5-(trifluoromethyl)-2-pyridinyl]-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[13,17,31,35-tetramethyl-25-[5-(trifluoromethyl)-2-pyridinyl]-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[13,17,31,35-tetramethyl-25-[5-(trifluoromethyl)-2-pyridinyl]-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]-5-(trifluoromethyl)pyridine is Cc1cc2c3c(cc(C)cc3c1)-c1cc3c(cc1-2)c(-c1ccc(C(F)(F)F)cn1)cc1c2cc4c(cc2c(-c2ccc(C(F)(F)F)cn2)cc31)-c1cc(C)cc2cc(C)cc-4c12.
What is the InChIKey of 2-[13,17,31,35-tetramethyl-25-[5-(trifluoromethyl)-2-pyridinyl]-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]-5-(trifluoromethyl)pyridine?
The InChIKey is CSOQSGBWGLHCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32F6N2/c1-25-9-29-11-27(3)15-47-41-19-37-33(17-39(41)45(13-25)51(29)47)35-21-44(50-8-6-32(24-62-50)54(58,59)60)38-20-42-40(46-14-26(2)10-30-12-28(4)16-48(42)52(30)46)18-34(38)36(35)22-43(37)49-7-5-31(23-61-49)53(55,56)57/h5-24H,1-4H3.
What are the key properties of 2-[13,17,31,35-tetramethyl-25-[5-(trifluoromethyl)-2-pyridinyl]-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]-5-(trifluoromethyl)pyridine?
2-[13,17,31,35-tetramethyl-25-[5-(trifluoromethyl)-2-pyridinyl]-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]-5-(trifluoromethyl)pyridine has a molecular weight of 822.85 g/mol, XLogP of 16.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13,17,31,35-tetramethyl-25-[5-(trifluoromethyl)-2-pyridinyl]-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4,6,8(22),9,11,13,15(38),16,18,20,23,25,27,29,31,33(37),34-nonadecaenyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 164933367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).