2-(6,6,16,16-tetramethyl-23-octacyclo[20.6.2.02,17.03,15.05,13.07,12.019,29.026,30]triaconta-1(29),2(17),3(15),4,7,9,11,13,18,20,22,24,26(30),27-tetradecaenyl)pyridine

C39H29N — CID 58261396

About 2-(6,6,16,16-tetramethyl-23-octacyclo[20.6.2.02,17.03,15.05,13.07,12.019,29.026,30]triaconta-1(29),2(17),3(15),4,7,9,11,13,18,20,22,24,26(30),27-tetradecaenyl)pyridine

2-(6,6,16,16-tetramethyl-23-octacyclo[20.6.2.02,17.03,15.05,13.07,12.019,29.026,30]triaconta-1(29),2(17),3(15),4,7,9,11,13,18,20,22,24,26(30),27-tetradecaenyl)pyridine (PubChem CID 58261396) has the molecular formula C39H29N and a molecular weight of 511.67 g/mol. Its IUPAC name is 2-(6,6,16,16-tetramethyl-23-octacyclo[20.6.2.02,17.03,15.05,13.07,12.019,29.026,30]triaconta-1(29),2(17),3(15),4,7,9,11,13,18,20,22,24,26(30),27-tetradecaenyl)pyridine.

Molecular Properties

• Compound Name: 2-(6,6,16,16-tetramethyl-23-octacyclo[20.6.2.02,17.03,15.05,13.07,12.019,29.026,30]triaconta-1(29),2(17),3(15),4,7,9,11,13,18,20,22,24,26(30),27-tetradecaenyl)pyridine
• PubChem CID: 58261396
• Molecular Formula: C39H29N
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.23
• IUPAC Name: 2-(6,6,16,16-tetramethyl-23-octacyclo[20.6.2.02,17.03,15.05,13.07,12.019,29.026,30]triaconta-1(29),2(17),3(15),4,7,9,11,13,18,20,22,24,26(30),27-tetradecaenyl)pyridine
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)-c1c(cc2ccc4c(-c5ccccn5)ccc5ccc1c2c54)C3(C)C
• InChI: InChI=1S/C39H29N/c1-38(2)30-10-6-5-9-24(30)28-20-32-29(21-31(28)38)37-27-17-13-22-12-15-25(34-11-7-8-18-40-34)26-16-14-23(36(27)35(22)26)19-33(37)39(32,3)4/h5-21H,1-4H3
• InChIKey: MCUWTSIVZAIFCC-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6,6,16,16-tetramethyl-23-octacyclo[20.6.2.02,17.03,15.05,13.07,12.019,29.026,30]triaconta-1(29),2(17),3(15),4,7,9,11,13,18,20,22,24,26(30),27-tetradecaenyl)pyridine?

The IUPAC name of 2-(6,6,16,16-tetramethyl-23-octacyclo[20.6.2.02,17.03,15.05,13.07,12.019,29.026,30]triaconta-1(29),2(17),3(15),4,7,9,11,13,18,20,22,24,26(30),27-tetradecaenyl)pyridine (CID 58261396) is 2-(6,6,16,16-tetramethyl-23-octacyclo[20.6.2.02,17.03,15.05,13.07,12.019,29.026,30]triaconta-1(29),2(17),3(15),4,7,9,11,13,18,20,22,24,26(30),27-tetradecaenyl)pyridine.

What is the SMILES notation for 2-(6,6,16,16-tetramethyl-23-octacyclo[20.6.2.02,17.03,15.05,13.07,12.019,29.026,30]triaconta-1(29),2(17),3(15),4,7,9,11,13,18,20,22,24,26(30),27-tetradecaenyl)pyridine?

The canonical SMILES for 2-(6,6,16,16-tetramethyl-23-octacyclo[20.6.2.02,17.03,15.05,13.07,12.019,29.026,30]triaconta-1(29),2(17),3(15),4,7,9,11,13,18,20,22,24,26(30),27-tetradecaenyl)pyridine is CC1(C)c2ccccc2-c2cc3c(cc21)-c1c(cc2ccc4c(-c5ccccn5)ccc5ccc1c2c54)C3(C)C.

What is the InChIKey of 2-(6,6,16,16-tetramethyl-23-octacyclo[20.6.2.02,17.03,15.05,13.07,12.019,29.026,30]triaconta-1(29),2(17),3(15),4,7,9,11,13,18,20,22,24,26(30),27-tetradecaenyl)pyridine?

The InChIKey is MCUWTSIVZAIFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29N/c1-38(2)30-10-6-5-9-24(30)28-20-32-29(21-31(28)38)37-27-17-13-22-12-15-25(34-11-7-8-18-40-34)26-16-14-23(36(27)35(22)26)19-33(37)39(32,3)4/h5-21H,1-4H3.

What are the key properties of 2-(6,6,16,16-tetramethyl-23-octacyclo[20.6.2.02,17.03,15.05,13.07,12.019,29.026,30]triaconta-1(29),2(17),3(15),4,7,9,11,13,18,20,22,24,26(30),27-tetradecaenyl)pyridine?

2-(6,6,16,16-tetramethyl-23-octacyclo[20.6.2.02,17.03,15.05,13.07,12.019,29.026,30]triaconta-1(29),2(17),3(15),4,7,9,11,13,18,20,22,24,26(30),27-tetradecaenyl)pyridine has a molecular weight of 511.67 g/mol, XLogP of 10.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6,6,16,16-tetramethyl-23-octacyclo[20.6.2.02,17.03,15.05,13.07,12.019,29.026,30]triaconta-1(29),2(17),3(15),4,7,9,11,13,18,20,22,24,26(30),27-tetradecaenyl)pyridine is sourced from PubChem (CID 58261396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).