1-(2,7-dibromo-4-methyl-9-undecylfluoren-9-yl)dodecan-1-ol

C37H56Br2O — CID 121444123

IUPAC1-(2,7-dibromo-4-methyl-9-undecylfluoren-9-yl)dodecan-1-ol
SMILESCCCCCCCCCCCC(O)C1(CCCCCCCCCCC)c2cc(Br)ccc2-c2c(C)cc(Br)cc21
InChIInChI=1S/C37H56Br2O/c1-4-6-8-10-12-14-16-18-20-22-35(40)37(25-21-19-17-15-13-11-9-7-5-2)33-27-30(38)23-24-32(33)36-29(3)26-31(39)28-34(36)37/h23-24,26-28,35,40H,4-22,25H2,1-3H3
InChIKeyUBOYZFKMADKAEN-UHFFFAOYSA-N
MW676.66 g/mol
LogP12.99
Rot. Bonds21

About 1-(2,7-dibromo-4-methyl-9-undecylfluoren-9-yl)dodecan-1-ol

1-(2,7-dibromo-4-methyl-9-undecylfluoren-9-yl)dodecan-1-ol (PubChem CID 121444123) has the molecular formula C37H56Br2O and a molecular weight of 676.66 g/mol. Its IUPAC name is 1-(2,7-dibromo-4-methyl-9-undecylfluoren-9-yl)dodecan-1-ol.

Molecular Properties

Compound Name1-(2,7-dibromo-4-methyl-9-undecylfluoren-9-yl)dodecan-1-ol
PubChem CID121444123
Molecular FormulaC37H56Br2O
Molecular Weight676.66 g/mol
Exact Mass674.27
IUPAC Name1-(2,7-dibromo-4-methyl-9-undecylfluoren-9-yl)dodecan-1-ol
SMILESCCCCCCCCCCCC(O)C1(CCCCCCCCCCC)c2cc(Br)ccc2-c2c(C)cc(Br)cc21
InChIInChI=1S/C37H56Br2O/c1-4-6-8-10-12-14-16-18-20-22-35(40)37(25-21-19-17-15-13-11-9-7-5-2)33-27-30(38)23-24-32(33)36-29(3)26-31(39)28-34(36)37/h23-24,26-28,35,40H,4-22,25H2,1-3H3
InChIKeyUBOYZFKMADKAEN-UHFFFAOYSA-N
XLogP12.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.66
LogP ≤ 512.99
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 1-(2,7-dibromo-4-methyl-9-undecylfluoren-9-yl)dodecan-1-ol?
The IUPAC name of 1-(2,7-dibromo-4-methyl-9-undecylfluoren-9-yl)dodecan-1-ol (CID 121444123) is 1-(2,7-dibromo-4-methyl-9-undecylfluoren-9-yl)dodecan-1-ol.
What is the SMILES notation for 1-(2,7-dibromo-4-methyl-9-undecylfluoren-9-yl)dodecan-1-ol?
The canonical SMILES for 1-(2,7-dibromo-4-methyl-9-undecylfluoren-9-yl)dodecan-1-ol is CCCCCCCCCCCC(O)C1(CCCCCCCCCCC)c2cc(Br)ccc2-c2c(C)cc(Br)cc21.
What is the InChIKey of 1-(2,7-dibromo-4-methyl-9-undecylfluoren-9-yl)dodecan-1-ol?
The InChIKey is UBOYZFKMADKAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56Br2O/c1-4-6-8-10-12-14-16-18-20-22-35(40)37(25-21-19-17-15-13-11-9-7-5-2)33-27-30(38)23-24-32(33)36-29(3)26-31(39)28-34(36)37/h23-24,26-28,35,40H,4-22,25H2,1-3H3.
What are the key properties of 1-(2,7-dibromo-4-methyl-9-undecylfluoren-9-yl)dodecan-1-ol?
1-(2,7-dibromo-4-methyl-9-undecylfluoren-9-yl)dodecan-1-ol has a molecular weight of 676.66 g/mol, XLogP of 12.99, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,7-dibromo-4-methyl-9-undecylfluoren-9-yl)dodecan-1-ol is sourced from PubChem (CID 121444123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).