2,6-dimethyl-4-(9,9,17,17-tetrafluoro-27-octacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaenyl)pyridine

C37H21F4N — CID 118133896

IUPAC2,6-dimethyl-4-(9,9,17,17-tetrafluoro-27-octacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaenyl)pyridine
SMILESCc1cc(-c2cc3c4c(cc5ccc6c7c(cc2c6c53)-c2ccccc2C7(F)F)C(F)(F)c2ccccc2-4)cc(C)n1
InChIInChI=1S/C37H21F4N/c1-18-13-21(14-19(2)42-18)25-16-28-32-20(15-31-33(28)23-8-4-6-10-30(23)36(31,38)39)11-12-24-34(32)26(25)17-27-22-7-3-5-9-29(22)37(40,41)35(24)27/h3-17H,1-2H3
InChIKeyKEYXUPQQSCQPLF-UHFFFAOYSA-N
MW555.57 g/mol
LogP10.50
Rot. Bonds1

About 2,6-dimethyl-4-(9,9,17,17-tetrafluoro-27-octacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaenyl)pyridine

2,6-dimethyl-4-(9,9,17,17-tetrafluoro-27-octacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaenyl)pyridine (PubChem CID 118133896) has the molecular formula C37H21F4N and a molecular weight of 555.57 g/mol. Its IUPAC name is 2,6-dimethyl-4-(9,9,17,17-tetrafluoro-27-octacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaenyl)pyridine.

Molecular Properties

Compound Name2,6-dimethyl-4-(9,9,17,17-tetrafluoro-27-octacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaenyl)pyridine
PubChem CID118133896
Molecular FormulaC37H21F4N
Molecular Weight555.57 g/mol
Exact Mass555.16
IUPAC Name2,6-dimethyl-4-(9,9,17,17-tetrafluoro-27-octacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaenyl)pyridine
SMILESCc1cc(-c2cc3c4c(cc5ccc6c7c(cc2c6c53)-c2ccccc2C7(F)F)C(F)(F)c2ccccc2-4)cc(C)n1
InChIInChI=1S/C37H21F4N/c1-18-13-21(14-19(2)42-18)25-16-28-32-20(15-31-33(28)23-8-4-6-10-30(23)36(31,38)39)11-12-24-34(32)26(25)17-27-22-7-3-5-9-29(22)37(40,41)35(24)27/h3-17H,1-2H3
InChIKeyKEYXUPQQSCQPLF-UHFFFAOYSA-N
XLogP10.50
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.57
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,6-dimethyl-4-(9,9,17,17-tetrafluoro-27-octacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaenyl)pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(9,9,17,17-tetrafluoro-27-octacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaenyl)pyridine?
The IUPAC name of 2,6-dimethyl-4-(9,9,17,17-tetrafluoro-27-octacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaenyl)pyridine (CID 118133896) is 2,6-dimethyl-4-(9,9,17,17-tetrafluoro-27-octacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaenyl)pyridine.
What is the SMILES notation for 2,6-dimethyl-4-(9,9,17,17-tetrafluoro-27-octacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaenyl)pyridine?
The canonical SMILES for 2,6-dimethyl-4-(9,9,17,17-tetrafluoro-27-octacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaenyl)pyridine is Cc1cc(-c2cc3c4c(cc5ccc6c7c(cc2c6c53)-c2ccccc2C7(F)F)C(F)(F)c2ccccc2-4)cc(C)n1.
What is the InChIKey of 2,6-dimethyl-4-(9,9,17,17-tetrafluoro-27-octacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaenyl)pyridine?
The InChIKey is KEYXUPQQSCQPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21F4N/c1-18-13-21(14-19(2)42-18)25-16-28-32-20(15-31-33(28)23-8-4-6-10-30(23)36(31,38)39)11-12-24-34(32)26(25)17-27-22-7-3-5-9-29(22)37(40,41)35(24)27/h3-17H,1-2H3.
What are the key properties of 2,6-dimethyl-4-(9,9,17,17-tetrafluoro-27-octacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaenyl)pyridine?
2,6-dimethyl-4-(9,9,17,17-tetrafluoro-27-octacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaenyl)pyridine has a molecular weight of 555.57 g/mol, XLogP of 10.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(9,9,17,17-tetrafluoro-27-octacyclo[13.13.2.02,10.03,8.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaenyl)pyridine is sourced from PubChem (CID 118133896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).