3-(27-pyridin-3-yl-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)pyridine

C40H22N2 — CID 58050844

About 3-(27-pyridin-3-yl-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)pyridine

3-(27-pyridin-3-yl-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)pyridine (PubChem CID 58050844) has the molecular formula C40H22N2 and a molecular weight of 530.63 g/mol. Its IUPAC name is 3-(27-pyridin-3-yl-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)pyridine.

Molecular Properties

• Compound Name: 3-(27-pyridin-3-yl-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)pyridine
• PubChem CID: 58050844
• Molecular Formula: C40H22N2
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.18
• IUPAC Name: 3-(27-pyridin-3-yl-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)pyridine
• SMILES: c1cncc(-c2cc3c4ccccc4c4cc5c(cc6c7ccccc7c7cc(-c8cccnc8)cc5c76)c(c2)c34)c1
• InChI: InChI=1S/C40H22N2/c1-3-11-29-27(9-1)33-15-25(23-7-5-13-41-21-23)17-35-32-20-38-30-12-4-2-10-28(30)34-16-26(24-8-6-14-42-22-24)18-36(40(34)38)31(32)19-37(29)39(33)35/h1-22H
• InChIKey: ZCTPESMVTYXMCM-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(27-pyridin-3-yl-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)pyridine?

The IUPAC name of 3-(27-pyridin-3-yl-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)pyridine (CID 58050844) is 3-(27-pyridin-3-yl-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)pyridine.

What is the SMILES notation for 3-(27-pyridin-3-yl-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)pyridine?

The canonical SMILES for 3-(27-pyridin-3-yl-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)pyridine is c1cncc(-c2cc3c4ccccc4c4cc5c(cc6c7ccccc7c7cc(-c8cccnc8)cc5c76)c(c2)c34)c1.

What is the InChIKey of 3-(27-pyridin-3-yl-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)pyridine?

The InChIKey is ZCTPESMVTYXMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N2/c1-3-11-29-27(9-1)33-15-25(23-7-5-13-41-21-23)17-35-32-20-38-30-12-4-2-10-28(30)34-16-26(24-8-6-14-42-22-24)18-36(40(34)38)31(32)19-37(29)39(33)35/h1-22H.

What are the key properties of 3-(27-pyridin-3-yl-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)pyridine?

3-(27-pyridin-3-yl-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)pyridine has a molecular weight of 530.63 g/mol, XLogP of 10.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(27-pyridin-3-yl-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5,7,9,11(30),12,14,17,19,21,23,25(29),26-pentadecaenyl)pyridine is sourced from PubChem (CID 58050844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).