2-[2,5-bis(chloromethyl)-3,4-diphenylphenyl]-9,9-dihexylfluorene

C45H48Cl2 — CID 101428116

IUPAC2-[2,5-bis(chloromethyl)-3,4-diphenylphenyl]-9,9-dihexylfluorene
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3cc(CCl)c(-c4ccccc4)c(-c4ccccc4)c3CCl)cc21
InChIInChI=1S/C45H48Cl2/c1-3-5-7-17-27-45(28-18-8-6-4-2)41-24-16-15-23-37(41)38-26-25-35(30-42(38)45)39-29-36(31-46)43(33-19-11-9-12-20-33)44(40(39)32-47)34-21-13-10-14-22-34/h9-16,19-26,29-30H,3-8,17-18,27-28,31-32H2,1-2H3
InChIKeyNRCXPVGDJOMKIN-UHFFFAOYSA-N
MW659.79 g/mol
LogP14.37
Rot. Bonds15

About 2-[2,5-bis(chloromethyl)-3,4-diphenylphenyl]-9,9-dihexylfluorene

2-[2,5-bis(chloromethyl)-3,4-diphenylphenyl]-9,9-dihexylfluorene (PubChem CID 101428116) has the molecular formula C45H48Cl2 and a molecular weight of 659.79 g/mol. Its IUPAC name is 2-[2,5-bis(chloromethyl)-3,4-diphenylphenyl]-9,9-dihexylfluorene.

Molecular Properties

Compound Name2-[2,5-bis(chloromethyl)-3,4-diphenylphenyl]-9,9-dihexylfluorene
PubChem CID101428116
Molecular FormulaC45H48Cl2
Molecular Weight659.79 g/mol
Exact Mass658.31
IUPAC Name2-[2,5-bis(chloromethyl)-3,4-diphenylphenyl]-9,9-dihexylfluorene
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3cc(CCl)c(-c4ccccc4)c(-c4ccccc4)c3CCl)cc21
InChIInChI=1S/C45H48Cl2/c1-3-5-7-17-27-45(28-18-8-6-4-2)41-24-16-15-23-37(41)38-26-25-35(30-42(38)45)39-29-36(31-46)43(33-19-11-9-12-20-33)44(40(39)32-47)34-21-13-10-14-22-34/h9-16,19-26,29-30H,3-8,17-18,27-28,31-32H2,1-2H3
InChIKeyNRCXPVGDJOMKIN-UHFFFAOYSA-N
XLogP14.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.79
LogP ≤ 514.37
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-[3,6-bis(chloromethyl)-2-phenylphenyl]-9,9-dihexylfluorene
CID 86081477
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
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
2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene
CID 71413070
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
1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone
CID 142722854
2-chloro-7-(9,9-dioctylfluoren-2-yl)-9,9-dimethylfluorene
CID 138569718
2,5-bis(9,9-dioctylfluoren-2-yl)-3,6-dihexylpyrazine
CID 59188383

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis(chloromethyl)-3,4-diphenylphenyl]-9,9-dihexylfluorene?
The IUPAC name of 2-[2,5-bis(chloromethyl)-3,4-diphenylphenyl]-9,9-dihexylfluorene (CID 101428116) is 2-[2,5-bis(chloromethyl)-3,4-diphenylphenyl]-9,9-dihexylfluorene.
What is the SMILES notation for 2-[2,5-bis(chloromethyl)-3,4-diphenylphenyl]-9,9-dihexylfluorene?
The canonical SMILES for 2-[2,5-bis(chloromethyl)-3,4-diphenylphenyl]-9,9-dihexylfluorene is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3cc(CCl)c(-c4ccccc4)c(-c4ccccc4)c3CCl)cc21.
What is the InChIKey of 2-[2,5-bis(chloromethyl)-3,4-diphenylphenyl]-9,9-dihexylfluorene?
The InChIKey is NRCXPVGDJOMKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48Cl2/c1-3-5-7-17-27-45(28-18-8-6-4-2)41-24-16-15-23-37(41)38-26-25-35(30-42(38)45)39-29-36(31-46)43(33-19-11-9-12-20-33)44(40(39)32-47)34-21-13-10-14-22-34/h9-16,19-26,29-30H,3-8,17-18,27-28,31-32H2,1-2H3.
What are the key properties of 2-[2,5-bis(chloromethyl)-3,4-diphenylphenyl]-9,9-dihexylfluorene?
2-[2,5-bis(chloromethyl)-3,4-diphenylphenyl]-9,9-dihexylfluorene has a molecular weight of 659.79 g/mol, XLogP of 14.37, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-bis(chloromethyl)-3,4-diphenylphenyl]-9,9-dihexylfluorene is sourced from PubChem (CID 101428116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).