2,7-dibromo-3',6'-dioctoxyspiro[fluorene-9,9'-xanthene]

C41H46Br2O3 — CID 101383164

About 2,7-dibromo-3',6'-dioctoxyspiro[fluorene-9,9'-xanthene]

2,7-dibromo-3',6'-dioctoxyspiro[fluorene-9,9'-xanthene] (PubChem CID 101383164) has the molecular formula C41H46Br2O3 and a molecular weight of 746.62 g/mol. Its IUPAC name is 2,7-dibromo-3',6'-dioctoxyspiro[fluorene-9,9'-xanthene].

Molecular Properties

• Compound Name: 2,7-dibromo-3',6'-dioctoxyspiro[fluorene-9,9'-xanthene]
• PubChem CID: 101383164
• Molecular Formula: C41H46Br2O3
• Molecular Weight: 746.62 g/mol
• Exact Mass: 744.18
• IUPAC Name: 2,7-dibromo-3',6'-dioctoxyspiro[fluorene-9,9'-xanthene]
• SMILES: CCCCCCCCOc1ccc2c(c1)Oc1cc(OCCCCCCCC)ccc1C21c2cc(Br)ccc2-c2ccc(Br)cc21
• InChI: InChI=1S/C41H46Br2O3/c1-3-5-7-9-11-13-23-44-31-17-21-35-39(27-31)46-40-28-32(45-24-14-12-10-8-6-4-2)18-22-36(40)41(35)37-25-29(42)15-19-33(37)34-20-16-30(43)26-38(34)41/h15-22,25-28H,3-14,23-24H2,1-2H3
• InChIKey: IKGMPWXREVAIIA-UHFFFAOYSA-N
• XLogP: 13.16
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.62
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-3',6'-dioctoxyspiro[fluorene-9,9'-xanthene]?

The IUPAC name of 2,7-dibromo-3',6'-dioctoxyspiro[fluorene-9,9'-xanthene] (CID 101383164) is 2,7-dibromo-3',6'-dioctoxyspiro[fluorene-9,9'-xanthene].

What is the SMILES notation for 2,7-dibromo-3',6'-dioctoxyspiro[fluorene-9,9'-xanthene]?

The canonical SMILES for 2,7-dibromo-3',6'-dioctoxyspiro[fluorene-9,9'-xanthene] is CCCCCCCCOc1ccc2c(c1)Oc1cc(OCCCCCCCC)ccc1C21c2cc(Br)ccc2-c2ccc(Br)cc21.

What is the InChIKey of 2,7-dibromo-3',6'-dioctoxyspiro[fluorene-9,9'-xanthene]?

The InChIKey is IKGMPWXREVAIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46Br2O3/c1-3-5-7-9-11-13-23-44-31-17-21-35-39(27-31)46-40-28-32(45-24-14-12-10-8-6-4-2)18-22-36(40)41(35)37-25-29(42)15-19-33(37)34-20-16-30(43)26-38(34)41/h15-22,25-28H,3-14,23-24H2,1-2H3.

What are the key properties of 2,7-dibromo-3',6'-dioctoxyspiro[fluorene-9,9'-xanthene]?

2,7-dibromo-3',6'-dioctoxyspiro[fluorene-9,9'-xanthene] has a molecular weight of 746.62 g/mol, XLogP of 13.16, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-dibromo-3',6'-dioctoxyspiro[fluorene-9,9'-xanthene] is sourced from PubChem (CID 101383164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).