2-bromo-9-(9,9-dihexylfluoren-2-yl)fluoren-9-ol

C38H41BrO — CID 142697001

IUPAC2-bromo-9-(9,9-dihexylfluoren-2-yl)fluoren-9-ol
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(C3(O)c4ccccc4-c4ccc(Br)cc43)cc21
InChIInChI=1S/C38H41BrO/c1-3-5-7-13-23-37(24-14-8-6-4-2)33-17-11-9-15-29(33)31-21-19-27(25-35(31)37)38(40)34-18-12-10-16-30(34)32-22-20-28(39)26-36(32)38/h9-12,15-22,25-26,40H,3-8,13-14,23-24H2,1-2H3
InChIKeyPKXRUGWOWAXZNZ-UHFFFAOYSA-N
MW593.65 g/mol
LogP10.92
Rot. Bonds11

About 2-bromo-9-(9,9-dihexylfluoren-2-yl)fluoren-9-ol

2-bromo-9-(9,9-dihexylfluoren-2-yl)fluoren-9-ol (PubChem CID 142697001) has the molecular formula C38H41BrO and a molecular weight of 593.65 g/mol. Its IUPAC name is 2-bromo-9-(9,9-dihexylfluoren-2-yl)fluoren-9-ol.

Molecular Properties

Compound Name2-bromo-9-(9,9-dihexylfluoren-2-yl)fluoren-9-ol
PubChem CID142697001
Molecular FormulaC38H41BrO
Molecular Weight593.65 g/mol
Exact Mass592.23
IUPAC Name2-bromo-9-(9,9-dihexylfluoren-2-yl)fluoren-9-ol
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(C3(O)c4ccccc4-c4ccc(Br)cc43)cc21
InChIInChI=1S/C38H41BrO/c1-3-5-7-13-23-37(24-14-8-6-4-2)33-17-11-9-15-29(33)31-21-19-27(25-35(31)37)38(40)34-18-12-10-16-30(34)32-22-20-28(39)26-36(32)38/h9-12,15-22,25-26,40H,3-8,13-14,23-24H2,1-2H3
InChIKeyPKXRUGWOWAXZNZ-UHFFFAOYSA-N
XLogP10.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.65
LogP ≤ 510.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-9-(9,9-dihexylfluoren-2-yl)fluoren-9-ol?
The IUPAC name of 2-bromo-9-(9,9-dihexylfluoren-2-yl)fluoren-9-ol (CID 142697001) is 2-bromo-9-(9,9-dihexylfluoren-2-yl)fluoren-9-ol.
What is the SMILES notation for 2-bromo-9-(9,9-dihexylfluoren-2-yl)fluoren-9-ol?
The canonical SMILES for 2-bromo-9-(9,9-dihexylfluoren-2-yl)fluoren-9-ol is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(C3(O)c4ccccc4-c4ccc(Br)cc43)cc21.
What is the InChIKey of 2-bromo-9-(9,9-dihexylfluoren-2-yl)fluoren-9-ol?
The InChIKey is PKXRUGWOWAXZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41BrO/c1-3-5-7-13-23-37(24-14-8-6-4-2)33-17-11-9-15-29(33)31-21-19-27(25-35(31)37)38(40)34-18-12-10-16-30(34)32-22-20-28(39)26-36(32)38/h9-12,15-22,25-26,40H,3-8,13-14,23-24H2,1-2H3.
What are the key properties of 2-bromo-9-(9,9-dihexylfluoren-2-yl)fluoren-9-ol?
2-bromo-9-(9,9-dihexylfluoren-2-yl)fluoren-9-ol has a molecular weight of 593.65 g/mol, XLogP of 10.92, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9-(9,9-dihexylfluoren-2-yl)fluoren-9-ol is sourced from PubChem (CID 142697001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).