2-naphthalen-1-ylspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]

C47H28 — CID 140873354

About 2-naphthalen-1-ylspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]

2-naphthalen-1-ylspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene] (PubChem CID 140873354) has the molecular formula C47H28 and a molecular weight of 592.74 g/mol. Its IUPAC name is 2-naphthalen-1-ylspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene].

Molecular Properties

• Compound Name: 2-naphthalen-1-ylspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]
• PubChem CID: 140873354
• Molecular Formula: C47H28
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.22
• IUPAC Name: 2-naphthalen-1-ylspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]
• SMILES: c1ccc2c(c1)-c1ccc(-c3cccc4ccccc34)cc1C21c2ccccc2-c2cc3c4ccccc4c4ccccc4c3cc21
• InChI: InChI=1S/C47H28/c1-2-14-31-29(12-1)13-11-21-32(31)30-24-25-39-37-19-7-9-22-43(37)47(45(39)26-30)44-23-10-8-20-38(44)42-27-40-35-17-5-3-15-33(35)34-16-4-6-18-36(34)41(40)28-46(42)47/h1-28H
• InChIKey: PGGPOPDCMVNFOG-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	12.31
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 2-naphthalen-1-ylspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]?

The IUPAC name of 2-naphthalen-1-ylspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene] (CID 140873354) is 2-naphthalen-1-ylspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene].

What is the SMILES notation for 2-naphthalen-1-ylspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]?

The canonical SMILES for 2-naphthalen-1-ylspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene] is c1ccc2c(c1)-c1ccc(-c3cccc4ccccc34)cc1C21c2ccccc2-c2cc3c4ccccc4c4ccccc4c3cc21.

What is the InChIKey of 2-naphthalen-1-ylspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]?

The InChIKey is PGGPOPDCMVNFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28/c1-2-14-31-29(12-1)13-11-21-32(31)30-24-25-39-37-19-7-9-22-43(37)47(45(39)26-30)44-23-10-8-20-38(44)42-27-40-35-17-5-3-15-33(35)34-16-4-6-18-36(34)41(40)28-46(42)47/h1-28H.

What are the key properties of 2-naphthalen-1-ylspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]?

2-naphthalen-1-ylspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene] has a molecular weight of 592.74 g/mol, XLogP of 12.31, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-1-ylspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene] is sourced from PubChem (CID 140873354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).