2,7-dibromo-9-[(3,4-dioctoxyphenyl)methylidene]fluorene

C36H44Br2O2 — CID 58969158

IUPAC2,7-dibromo-9-[(3,4-dioctoxyphenyl)methylidene]fluorene
SMILESCCCCCCCCOc1ccc(C=C2c3cc(Br)ccc3-c3ccc(Br)cc32)cc1OCCCCCCCC
InChIInChI=1S/C36H44Br2O2/c1-3-5-7-9-11-13-21-39-35-20-15-27(24-36(35)40-22-14-12-10-8-6-4-2)23-32-33-25-28(37)16-18-30(33)31-19-17-29(38)26-34(31)32/h15-20,23-26H,3-14,21-22H2,1-2H3
InChIKeyCWNQGPAKCKCYHY-UHFFFAOYSA-N
MW668.55 g/mol
LogP12.26
Rot. Bonds17

About 2,7-dibromo-9-[(3,4-dioctoxyphenyl)methylidene]fluorene

2,7-dibromo-9-[(3,4-dioctoxyphenyl)methylidene]fluorene (PubChem CID 58969158) has the molecular formula C36H44Br2O2 and a molecular weight of 668.55 g/mol. Its IUPAC name is 2,7-dibromo-9-[(3,4-dioctoxyphenyl)methylidene]fluorene.

Molecular Properties

Compound Name2,7-dibromo-9-[(3,4-dioctoxyphenyl)methylidene]fluorene
PubChem CID58969158
Molecular FormulaC36H44Br2O2
Molecular Weight668.55 g/mol
Exact Mass666.17
IUPAC Name2,7-dibromo-9-[(3,4-dioctoxyphenyl)methylidene]fluorene
SMILESCCCCCCCCOc1ccc(C=C2c3cc(Br)ccc3-c3ccc(Br)cc32)cc1OCCCCCCCC
InChIInChI=1S/C36H44Br2O2/c1-3-5-7-9-11-13-21-39-35-20-15-27(24-36(35)40-22-14-12-10-8-6-4-2)23-32-33-25-28(37)16-18-30(33)31-19-17-29(38)26-34(31)32/h15-20,23-26H,3-14,21-22H2,1-2H3
InChIKeyCWNQGPAKCKCYHY-UHFFFAOYSA-N
XLogP12.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.55
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1,2-dibutoxybenzene
CID 10870333
3,4-di(tetradecoxy)benzaldehyde
CID 23127451
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CID 101293515
2,4-dibromo-1-octoxybenzene
CID 101293529
5-[(3-ethoxy-4-hexoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3386633
5-bromo-2-hexoxyaniline
CID 28994958
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CID 63533540
(1R)-1-(5-bromo-2-nonoxyphenyl)ethanol
CID 63532943
6-bromo-1-(6-bromo-2-dodecoxynaphthalen-1-yl)-2-dodecoxynaphthalene
CID 102477251
(1S)-1-(5-bromo-2-nonoxyphenyl)ethanol
CID 78944591
4-bromo-2-hexoxy-1-methylbenzene
CID 59244054
(5-bromo-2-octoxyphenyl)methanol
CID 3459846

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-9-[(3,4-dioctoxyphenyl)methylidene]fluorene?
The IUPAC name of 2,7-dibromo-9-[(3,4-dioctoxyphenyl)methylidene]fluorene (CID 58969158) is 2,7-dibromo-9-[(3,4-dioctoxyphenyl)methylidene]fluorene.
What is the SMILES notation for 2,7-dibromo-9-[(3,4-dioctoxyphenyl)methylidene]fluorene?
The canonical SMILES for 2,7-dibromo-9-[(3,4-dioctoxyphenyl)methylidene]fluorene is CCCCCCCCOc1ccc(C=C2c3cc(Br)ccc3-c3ccc(Br)cc32)cc1OCCCCCCCC.
What is the InChIKey of 2,7-dibromo-9-[(3,4-dioctoxyphenyl)methylidene]fluorene?
The InChIKey is CWNQGPAKCKCYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44Br2O2/c1-3-5-7-9-11-13-21-39-35-20-15-27(24-36(35)40-22-14-12-10-8-6-4-2)23-32-33-25-28(37)16-18-30(33)31-19-17-29(38)26-34(31)32/h15-20,23-26H,3-14,21-22H2,1-2H3.
What are the key properties of 2,7-dibromo-9-[(3,4-dioctoxyphenyl)methylidene]fluorene?
2,7-dibromo-9-[(3,4-dioctoxyphenyl)methylidene]fluorene has a molecular weight of 668.55 g/mol, XLogP of 12.26, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-9-[(3,4-dioctoxyphenyl)methylidene]fluorene is sourced from PubChem (CID 58969158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).