2-[3,6-bis(chloromethyl)-2-phenylphenyl]-9,9-dihexylfluorene

C39H44Cl2 — CID 86081477

IUPAC2-[3,6-bis(chloromethyl)-2-phenylphenyl]-9,9-dihexylfluorene
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3c(CCl)ccc(CCl)c3-c3ccccc3)cc21
InChIInChI=1S/C39H44Cl2/c1-3-5-7-14-24-39(25-15-8-6-4-2)35-19-13-12-18-33(35)34-23-22-30(26-36(34)39)38-32(28-41)21-20-31(27-40)37(38)29-16-10-9-11-17-29/h9-13,16-23,26H,3-8,14-15,24-25,27-28H2,1-2H3
InChIKeyAQPYJRGJVQHNLW-UHFFFAOYSA-N
MW583.69 g/mol
LogP12.71
Rot. Bonds14

About 2-[3,6-bis(chloromethyl)-2-phenylphenyl]-9,9-dihexylfluorene

2-[3,6-bis(chloromethyl)-2-phenylphenyl]-9,9-dihexylfluorene (PubChem CID 86081477) has the molecular formula C39H44Cl2 and a molecular weight of 583.69 g/mol. Its IUPAC name is 2-[3,6-bis(chloromethyl)-2-phenylphenyl]-9,9-dihexylfluorene.

Molecular Properties

Compound Name2-[3,6-bis(chloromethyl)-2-phenylphenyl]-9,9-dihexylfluorene
PubChem CID86081477
Molecular FormulaC39H44Cl2
Molecular Weight583.69 g/mol
Exact Mass582.28
IUPAC Name2-[3,6-bis(chloromethyl)-2-phenylphenyl]-9,9-dihexylfluorene
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3c(CCl)ccc(CCl)c3-c3ccccc3)cc21
InChIInChI=1S/C39H44Cl2/c1-3-5-7-14-24-39(25-15-8-6-4-2)35-19-13-12-18-33(35)34-23-22-30(26-36(34)39)38-32(28-41)21-20-31(27-40)37(38)29-16-10-9-11-17-29/h9-13,16-23,26H,3-8,14-15,24-25,27-28H2,1-2H3
InChIKeyAQPYJRGJVQHNLW-UHFFFAOYSA-N
XLogP12.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.69
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[2,5-bis(chloromethyl)-3,4-diphenylphenyl]-9,9-dihexylfluorene
CID 101428116
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
9-(9,9-dihexylfluoren-2-yl)anthracene
CID 71619170
2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene
CID 71413070
2-(9,9-dihexylfluoren-2-yl)-5-[5-[5-[5-[5-[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102074609
6-[9-(6-aminohexyl)-2,7-bis(9,9-dihexylfluoren-2-yl)fluoren-9-yl]hexan-1-amine
CID 101479425
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
9-(9,9-dimethylfluoren-2-yl)-10-[10-(9,9-dipentylfluoren-2-yl)anthracen-9-yl]anthracene
CID 58782718
2-chloro-7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluorene
CID 138569718

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis(chloromethyl)-2-phenylphenyl]-9,9-dihexylfluorene?
The IUPAC name of 2-[3,6-bis(chloromethyl)-2-phenylphenyl]-9,9-dihexylfluorene (CID 86081477) is 2-[3,6-bis(chloromethyl)-2-phenylphenyl]-9,9-dihexylfluorene.
What is the SMILES notation for 2-[3,6-bis(chloromethyl)-2-phenylphenyl]-9,9-dihexylfluorene?
The canonical SMILES for 2-[3,6-bis(chloromethyl)-2-phenylphenyl]-9,9-dihexylfluorene is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3c(CCl)ccc(CCl)c3-c3ccccc3)cc21.
What is the InChIKey of 2-[3,6-bis(chloromethyl)-2-phenylphenyl]-9,9-dihexylfluorene?
The InChIKey is AQPYJRGJVQHNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44Cl2/c1-3-5-7-14-24-39(25-15-8-6-4-2)35-19-13-12-18-33(35)34-23-22-30(26-36(34)39)38-32(28-41)21-20-31(27-40)37(38)29-16-10-9-11-17-29/h9-13,16-23,26H,3-8,14-15,24-25,27-28H2,1-2H3.
What are the key properties of 2-[3,6-bis(chloromethyl)-2-phenylphenyl]-9,9-dihexylfluorene?
2-[3,6-bis(chloromethyl)-2-phenylphenyl]-9,9-dihexylfluorene has a molecular weight of 583.69 g/mol, XLogP of 12.71, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-bis(chloromethyl)-2-phenylphenyl]-9,9-dihexylfluorene is sourced from PubChem (CID 86081477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).