2,7-dibromo-9,9-bis[(2S)-2-methyloctyl]fluorene

C31H44Br2 — CID 101119414

IUPAC2,7-dibromo-9,9-bis[(2S)-2-methyloctyl]fluorene
SMILESCCCCCC[C@H](C)CC1(C[C@@H](C)CCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C31H44Br2/c1-5-7-9-11-13-23(3)21-31(22-24(4)14-12-10-8-6-2)29-19-25(32)15-17-27(29)28-18-16-26(33)20-30(28)31/h15-20,23-24H,5-14,21-22H2,1-4H3/t23-,24-/m0/s1
InChIKeyZCIJRHDGRDOVIC-ZEQRLZLVSA-N
MW576.50 g/mol
LogP11.47
Rot. Bonds14

About 2,7-dibromo-9,9-bis[(2S)-2-methyloctyl]fluorene

2,7-dibromo-9,9-bis[(2S)-2-methyloctyl]fluorene (PubChem CID 101119414) has the molecular formula C31H44Br2 and a molecular weight of 576.50 g/mol. Its IUPAC name is 2,7-dibromo-9,9-bis[(2S)-2-methyloctyl]fluorene.

Molecular Properties

Compound Name2,7-dibromo-9,9-bis[(2S)-2-methyloctyl]fluorene
PubChem CID101119414
Molecular FormulaC31H44Br2
Molecular Weight576.50 g/mol
Exact Mass574.18
IUPAC Name2,7-dibromo-9,9-bis[(2S)-2-methyloctyl]fluorene
SMILESCCCCCC[C@H](C)CC1(C[C@@H](C)CCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C31H44Br2/c1-5-7-9-11-13-23(3)21-31(22-24(4)14-12-10-8-6-2)29-19-25(32)15-17-27(29)28-18-16-26(33)20-30(28)31/h15-20,23-24H,5-14,21-22H2,1-4H3/t23-,24-/m0/s1
InChIKeyZCIJRHDGRDOVIC-ZEQRLZLVSA-N
XLogP11.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.50
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
2,7-dibromo-9,9-bis(2-methylpropyl)fluorene
CID 22340866
2-bromo-7-(7-bromo-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluorene
CID 58676153
2-bromo-7-[7-[7-(7-bromo-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene
CID 101349913
3-(2,7-dibromo-9-hexylfluoren-9-yl)propan-1-amine
CID 146448745
2-bromo-9,9-dihexylfluorene
CID 18674600
7-bromo-9,9-bis(2-butyloctyl)-4-methylfluoren-2-amine
CID 141406321
2-bromo-9,9-dihexyl-7-iodofluorene
CID 18448199
CID 59561089
CID 59561089
2,7-dibromo-9,10-dioctylphenanthrene-9,10-diol
CID 59479587
2,7-dibromo-9-iodo-9-octylfluorene
CID 138531843
6,15,24-tribromo-9,18,27-triethyl-9,18,27-trioctylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene
CID 148782423

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-9,9-bis[(2S)-2-methyloctyl]fluorene?
The IUPAC name of 2,7-dibromo-9,9-bis[(2S)-2-methyloctyl]fluorene (CID 101119414) is 2,7-dibromo-9,9-bis[(2S)-2-methyloctyl]fluorene.
What is the SMILES notation for 2,7-dibromo-9,9-bis[(2S)-2-methyloctyl]fluorene?
The canonical SMILES for 2,7-dibromo-9,9-bis[(2S)-2-methyloctyl]fluorene is CCCCCC[C@H](C)CC1(C[C@@H](C)CCCCCC)c2cc(Br)ccc2-c2ccc(Br)cc21.
What is the InChIKey of 2,7-dibromo-9,9-bis[(2S)-2-methyloctyl]fluorene?
The InChIKey is ZCIJRHDGRDOVIC-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H44Br2/c1-5-7-9-11-13-23(3)21-31(22-24(4)14-12-10-8-6-2)29-19-25(32)15-17-27(29)28-18-16-26(33)20-30(28)31/h15-20,23-24H,5-14,21-22H2,1-4H3/t23-,24-/m0/s1.
What are the key properties of 2,7-dibromo-9,9-bis[(2S)-2-methyloctyl]fluorene?
2,7-dibromo-9,9-bis[(2S)-2-methyloctyl]fluorene has a molecular weight of 576.50 g/mol, XLogP of 11.47, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-9,9-bis[(2S)-2-methyloctyl]fluorene is sourced from PubChem (CID 101119414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).