2,7-dibromo-9,9-bis[4-[(4E)-hepta-4,6-dienoxy]phenyl]fluorene

C39H36Br2O2 — CID 58282067

IUPAC2,7-dibromo-9,9-bis[4-[(4E)-hepta-4,6-dienoxy]phenyl]fluorene
SMILESC=C/C=C/CCCOc1ccc(C2(c3ccc(OCCC/C=C/C=C)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1
InChIInChI=1S/C39H36Br2O2/c1-3-5-7-9-11-25-42-33-19-13-29(14-20-33)39(30-15-21-34(22-16-30)43-26-12-10-8-6-4-2)37-27-31(40)17-23-35(37)36-24-18-32(41)28-38(36)39/h3-8,13-24,27-28H,1-2,9-12,25-26H2/b7-5+,8-6+
InChIKeyNHQSKKOXINMZSG-KQQUZDAGSA-N
MW696.52 g/mol
LogP11.38
Rot. Bonds14

About 2,7-dibromo-9,9-bis[4-[(4E)-hepta-4,6-dienoxy]phenyl]fluorene

2,7-dibromo-9,9-bis[4-[(4E)-hepta-4,6-dienoxy]phenyl]fluorene (PubChem CID 58282067) has the molecular formula C39H36Br2O2 and a molecular weight of 696.52 g/mol. Its IUPAC name is 2,7-dibromo-9,9-bis[4-[(4E)-hepta-4,6-dienoxy]phenyl]fluorene.

Molecular Properties

Compound Name2,7-dibromo-9,9-bis[4-[(4E)-hepta-4,6-dienoxy]phenyl]fluorene
PubChem CID58282067
Molecular FormulaC39H36Br2O2
Molecular Weight696.52 g/mol
Exact Mass694.11
IUPAC Name2,7-dibromo-9,9-bis[4-[(4E)-hepta-4,6-dienoxy]phenyl]fluorene
SMILESC=C/C=C/CCCOc1ccc(C2(c3ccc(OCCC/C=C/C=C)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1
InChIInChI=1S/C39H36Br2O2/c1-3-5-7-9-11-25-42-33-19-13-29(14-20-33)39(30-15-21-34(22-16-30)43-26-12-10-8-6-4-2)37-27-31(40)17-23-35(37)36-24-18-32(41)28-38(36)39/h3-8,13-24,27-28H,1-2,9-12,25-26H2/b7-5+,8-6+
InChIKeyNHQSKKOXINMZSG-KQQUZDAGSA-N
XLogP11.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.52
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2'-Bromospiro[fluorene-9,9'-xanthene]
CID 90153653
4-Bromospiro[fluorene-9,9'-xanthene]
CID 90153673
9,9-Bis[4-(2-bromotetrafluoroethoxy)phenyl]fluorene
CID 18956469
5-Bromo-1-(fluoromethyl)-3-methyl-2-(4-phenylmethoxyphenyl)benzene
CID 177853273
2-Bromospiro[fluorene-9,9'-xanthene]
CID 11546047
6-Bromo-1-(6-bromo-2-ethoxynaphthalen-1-yl)-2-ethoxynaphthalene
CID 12118283
6,6'-Dibromo-2,2'-bis(hexyloxy)-1,1'-binaphthalene
CID 15265576
4,4'-(2,7-Dibromo-9H-fluorene-9,9-diyl)diphenol
CID 22020076
9,9-Bis{4-[(prop-2-yn-1-yl)oxy]phenyl}-9H-fluorene
CID 23528410
2,7-Dibromo-9,9-bis(4-sulfonylbutoxyphenyl)fluorene
CID 25270921
9,9-Bis[4-(3,7-dimethyloctoxy)phenyl]fluorene
CID 85984571
2,7-Dibromo-3',6'-dioctoxyspiro[fluorene-9,9'-xanthene]
CID 101383164

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-9,9-bis[4-[(4E)-hepta-4,6-dienoxy]phenyl]fluorene?
The IUPAC name of 2,7-dibromo-9,9-bis[4-[(4E)-hepta-4,6-dienoxy]phenyl]fluorene (CID 58282067) is 2,7-dibromo-9,9-bis[4-[(4E)-hepta-4,6-dienoxy]phenyl]fluorene.
What is the SMILES notation for 2,7-dibromo-9,9-bis[4-[(4E)-hepta-4,6-dienoxy]phenyl]fluorene?
The canonical SMILES for 2,7-dibromo-9,9-bis[4-[(4E)-hepta-4,6-dienoxy]phenyl]fluorene is C=C/C=C/CCCOc1ccc(C2(c3ccc(OCCC/C=C/C=C)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1.
What is the InChIKey of 2,7-dibromo-9,9-bis[4-[(4E)-hepta-4,6-dienoxy]phenyl]fluorene?
The InChIKey is NHQSKKOXINMZSG-KQQUZDAGSA-N. The full InChI is InChI=1S/C39H36Br2O2/c1-3-5-7-9-11-25-42-33-19-13-29(14-20-33)39(30-15-21-34(22-16-30)43-26-12-10-8-6-4-2)37-27-31(40)17-23-35(37)36-24-18-32(41)28-38(36)39/h3-8,13-24,27-28H,1-2,9-12,25-26H2/b7-5+,8-6+.
What are the key properties of 2,7-dibromo-9,9-bis[4-[(4E)-hepta-4,6-dienoxy]phenyl]fluorene?
2,7-dibromo-9,9-bis[4-[(4E)-hepta-4,6-dienoxy]phenyl]fluorene has a molecular weight of 696.52 g/mol, XLogP of 11.38, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-9,9-bis[4-[(4E)-hepta-4,6-dienoxy]phenyl]fluorene is sourced from PubChem (CID 58282067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).