10-naphthalen-2-yl-21-(4-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene

C44H28 — CID 59629422

About 10-naphthalen-2-yl-21-(4-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene

10-naphthalen-2-yl-21-(4-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene (PubChem CID 59629422) has the molecular formula C44H28 and a molecular weight of 556.71 g/mol. Its IUPAC name is 10-naphthalen-2-yl-21-(4-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 10-naphthalen-2-yl-21-(4-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
• PubChem CID: 59629422
• Molecular Formula: C44H28
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.22
• IUPAC Name: 10-naphthalen-2-yl-21-(4-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
• SMILES: c1ccc(-c2ccc(-c3cc4c5ccccc5c5cc(-c6ccc7ccccc7c6)ccc5c4c4ccccc34)cc2)cc1
• InChI: InChI=1S/C44H28/c1-2-10-29(11-3-1)31-18-21-32(22-19-31)41-28-43-37-15-7-6-14-36(37)42-27-35(34-23-20-30-12-4-5-13-33(30)26-34)24-25-40(42)44(43)39-17-9-8-16-38(39)41/h1-28H
• InChIKey: DKVPMYJXABZUTG-UHFFFAOYSA-N
• XLogP: 12.45
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-naphthalen-2-yl-21-(4-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene?

The IUPAC name of 10-naphthalen-2-yl-21-(4-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene (CID 59629422) is 10-naphthalen-2-yl-21-(4-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene.

What is the SMILES notation for 10-naphthalen-2-yl-21-(4-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene?

The canonical SMILES for 10-naphthalen-2-yl-21-(4-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene is c1ccc(-c2ccc(-c3cc4c5ccccc5c5cc(-c6ccc7ccccc7c6)ccc5c4c4ccccc34)cc2)cc1.

What is the InChIKey of 10-naphthalen-2-yl-21-(4-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene?

The InChIKey is DKVPMYJXABZUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28/c1-2-10-29(11-3-1)31-18-21-32(22-19-31)41-28-43-37-15-7-6-14-36(37)42-27-35(34-23-20-30-12-4-5-13-33(30)26-34)24-25-40(42)44(43)39-17-9-8-16-38(39)41/h1-28H.

What are the key properties of 10-naphthalen-2-yl-21-(4-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene?

10-naphthalen-2-yl-21-(4-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene has a molecular weight of 556.71 g/mol, XLogP of 12.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 10-naphthalen-2-yl-21-(4-phenylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene is sourced from PubChem (CID 59629422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).