2-[5-[3-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)phenyl]naphthalen-2-yl]pyrazine

C44H26N2 — CID 137458865

About 2-[5-[3-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)phenyl]naphthalen-2-yl]pyrazine

2-[5-[3-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)phenyl]naphthalen-2-yl]pyrazine (PubChem CID 137458865) has the molecular formula C44H26N2 and a molecular weight of 582.71 g/mol. Its IUPAC name is 2-[5-[3-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)phenyl]naphthalen-2-yl]pyrazine.

Molecular Properties

• Compound Name: 2-[5-[3-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)phenyl]naphthalen-2-yl]pyrazine
• PubChem CID: 137458865
• Molecular Formula: C44H26N2
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.21
• IUPAC Name: 2-[5-[3-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)phenyl]naphthalen-2-yl]pyrazine
• SMILES: c1cc(-c2cccc3cc(-c4cnccn4)ccc23)cc(-c2ccc3c4c(cc5ccccc5c24)-c2ccc4ccccc4c2-3)c1
• InChI: InChI=1S/C44H26N2/c1-3-12-35-27(7-1)15-18-38-40-25-31-8-2-4-13-36(31)43-37(19-20-39(42(35)38)44(40)43)30-10-5-9-28(23-30)33-14-6-11-29-24-32(16-17-34(29)33)41-26-45-21-22-46-41/h1-26H
• InChIKey: SWVSQJABESNYQS-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	11.74
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 2-[5-[3-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)phenyl]naphthalen-2-yl]pyrazine?

The IUPAC name of 2-[5-[3-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)phenyl]naphthalen-2-yl]pyrazine (CID 137458865) is 2-[5-[3-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)phenyl]naphthalen-2-yl]pyrazine.

What is the SMILES notation for 2-[5-[3-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)phenyl]naphthalen-2-yl]pyrazine?

The canonical SMILES for 2-[5-[3-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)phenyl]naphthalen-2-yl]pyrazine is c1cc(-c2cccc3cc(-c4cnccn4)ccc23)cc(-c2ccc3c4c(cc5ccccc5c24)-c2ccc4ccccc4c2-3)c1.

What is the InChIKey of 2-[5-[3-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)phenyl]naphthalen-2-yl]pyrazine?

The InChIKey is SWVSQJABESNYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2/c1-3-12-35-27(7-1)15-18-38-40-25-31-8-2-4-13-36(31)43-37(19-20-39(42(35)38)44(40)43)30-10-5-9-28(23-30)33-14-6-11-29-24-32(16-17-34(29)33)41-26-45-21-22-46-41/h1-26H.

What are the key properties of 2-[5-[3-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)phenyl]naphthalen-2-yl]pyrazine?

2-[5-[3-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)phenyl]naphthalen-2-yl]pyrazine has a molecular weight of 582.71 g/mol, XLogP of 11.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-(10-hexacyclo[11.10.1.03,8.09,24.014,23.015,20]tetracosa-1,3,5,7,9,11,13(24),14(23),15,17,19,21-dodecaenyl)phenyl]naphthalen-2-yl]pyrazine is sourced from PubChem (CID 137458865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).