2-[6-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)naphthalen-2-yl]-8-phenyldibenzofuran

C50H30O — CID 58569882

About 2-[6-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)naphthalen-2-yl]-8-phenyldibenzofuran

2-[6-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)naphthalen-2-yl]-8-phenyldibenzofuran (PubChem CID 58569882) has the molecular formula C50H30O and a molecular weight of 646.79 g/mol. Its IUPAC name is 2-[6-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)naphthalen-2-yl]-8-phenyldibenzofuran.

Molecular Properties

• Compound Name: 2-[6-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)naphthalen-2-yl]-8-phenyldibenzofuran
• PubChem CID: 58569882
• Molecular Formula: C50H30O
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.23
• IUPAC Name: 2-[6-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)naphthalen-2-yl]-8-phenyldibenzofuran
• SMILES: c1ccc(-c2ccc3oc4ccc(-c5ccc6cc(-c7cc8ccc9ccc%10ccccc%10c9c8c8ccccc78)ccc6c5)cc4c3c2)cc1
• InChI: InChI=1S/C50H30O/c1-2-8-31(9-3-1)37-22-24-47-45(28-37)46-29-38(23-25-48(46)51-47)35-17-18-36-27-39(20-19-34(36)26-35)44-30-40-21-16-33-15-14-32-10-4-5-11-41(32)49(33)50(40)43-13-7-6-12-42(43)44/h1-30H
• InChIKey: UANDGVAOVXBWPU-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.79
LogP ≤ 5	14.35
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-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)naphthalen-2-yl]-8-phenyldibenzofuran?

The IUPAC name of 2-[6-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)naphthalen-2-yl]-8-phenyldibenzofuran (CID 58569882) is 2-[6-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)naphthalen-2-yl]-8-phenyldibenzofuran.

What is the SMILES notation for 2-[6-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)naphthalen-2-yl]-8-phenyldibenzofuran?

The canonical SMILES for 2-[6-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)naphthalen-2-yl]-8-phenyldibenzofuran is c1ccc(-c2ccc3oc4ccc(-c5ccc6cc(-c7cc8ccc9ccc%10ccccc%10c9c8c8ccccc78)ccc6c5)cc4c3c2)cc1.

What is the InChIKey of 2-[6-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)naphthalen-2-yl]-8-phenyldibenzofuran?

The InChIKey is UANDGVAOVXBWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30O/c1-2-8-31(9-3-1)37-22-24-47-45(28-37)46-29-38(23-25-48(46)51-47)35-17-18-36-27-39(20-19-34(36)26-35)44-30-40-21-16-33-15-14-32-10-4-5-11-41(32)49(33)50(40)43-13-7-6-12-42(43)44/h1-30H.

What are the key properties of 2-[6-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)naphthalen-2-yl]-8-phenyldibenzofuran?

2-[6-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)naphthalen-2-yl]-8-phenyldibenzofuran has a molecular weight of 646.79 g/mol, XLogP of 14.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(9-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)naphthalen-2-yl]-8-phenyldibenzofuran is sourced from PubChem (CID 58569882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).