3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;4-octylaniline;2,2',7,7'-tetrabromo-9,9'-spirobi[fluorene]

C58H64Br5NO3 — CID 157086780

About 3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;4-octylaniline;2,2',7,7'-tetrabromo-9,9'-spirobi[fluorene]

3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;4-octylaniline;2,2',7,7'-tetrabromo-9,9'-spirobi[fluorene] (PubChem CID 157086780) has the molecular formula C58H64Br5NO3 and a molecular weight of 1222.67 g/mol. Its IUPAC name is 3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;4-octylaniline;2,2',7,7'-tetrabromo-9,9'-spirobi[fluorene].

Molecular Properties

• Compound Name: 3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;4-octylaniline;2,2',7,7'-tetrabromo-9,9'-spirobi[fluorene]
• PubChem CID: 157086780
• Molecular Formula: C58H64Br5NO3
• Molecular Weight: 1222.67 g/mol
• Exact Mass: 1217.08
• IUPAC Name: 3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;4-octylaniline;2,2',7,7'-tetrabromo-9,9'-spirobi[fluorene]
• SMILES: Brc1ccc2c(c1)C1(c3cc(Br)ccc3-2)c2cc(Br)ccc2-c2ccc(Br)cc21.CCC1(COCCCCCCOCc2ccc(Br)cc2)COC1.CCCCCCCCc1ccc(N)cc1
• InChI: InChI=1S/C25H12Br4.C19H29BrO3.C14H23N/c26-13-1-5-17-18-6-2-14(27)10-22(18)25(21(17)9-13)23-11-15(28)3-7-19(23)20-8-4-16(29)12-24(20)25;1-2-19(15-23-16-19)14-22-12-6-4-3-5-11-21-13-17-7-9-18(20)10-8-17;1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h1-12H;7-10H,2-6,11-16H2,1H3;9-12H,2-8,15H2,1H3
• InChIKey: AEEJAFDHWOHKRF-UHFFFAOYSA-N
• XLogP: 18.22
• TPSA: 53.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1222.67
LogP ≤ 5	18.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;4-octylaniline;2,2',7,7'-tetrabromo-9,9'-spirobi[fluorene]?

The IUPAC name of 3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;4-octylaniline;2,2',7,7'-tetrabromo-9,9'-spirobi[fluorene] (CID 157086780) is 3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;4-octylaniline;2,2',7,7'-tetrabromo-9,9'-spirobi[fluorene].

What is the SMILES notation for 3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;4-octylaniline;2,2',7,7'-tetrabromo-9,9'-spirobi[fluorene]?

The canonical SMILES for 3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;4-octylaniline;2,2',7,7'-tetrabromo-9,9'-spirobi[fluorene] is Brc1ccc2c(c1)C1(c3cc(Br)ccc3-2)c2cc(Br)ccc2-c2ccc(Br)cc21.CCC1(COCCCCCCOCc2ccc(Br)cc2)COC1.CCCCCCCCc1ccc(N)cc1.

What is the InChIKey of 3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;4-octylaniline;2,2',7,7'-tetrabromo-9,9'-spirobi[fluorene]?

The InChIKey is AEEJAFDHWOHKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12Br4.C19H29BrO3.C14H23N/c26-13-1-5-17-18-6-2-14(27)10-22(18)25(21(17)9-13)23-11-15(28)3-7-19(23)20-8-4-16(29)12-24(20)25;1-2-19(15-23-16-19)14-22-12-6-4-3-5-11-21-13-17-7-9-18(20)10-8-17;1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h1-12H;7-10H,2-6,11-16H2,1H3;9-12H,2-8,15H2,1H3.

What are the key properties of 3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;4-octylaniline;2,2',7,7'-tetrabromo-9,9'-spirobi[fluorene]?

3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;4-octylaniline;2,2',7,7'-tetrabromo-9,9'-spirobi[fluorene] has a molecular weight of 1222.67 g/mol, XLogP of 18.22, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;4-octylaniline;2,2',7,7'-tetrabromo-9,9'-spirobi[fluorene] is sourced from PubChem (CID 157086780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).