2-[6-(3-bromopropoxy)naphthalen-2-yl]-7-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethylfluorene

C54H51BrO2 — CID 139257861

IUPAC2-[6-(3-bromopropoxy)naphthalen-2-yl]-7-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethylfluorene
SMILESCCC1(CC)c2cc(-c3ccc(OC)cc3)ccc2-c2ccc(-c3ccc4c(c3)C(CC)(CC)c3cc(-c5ccc6cc(OCCCBr)ccc6c5)ccc3-4)cc21
InChIInChI=1S/C54H51BrO2/c1-6-53(7-2)49-31-39(35-13-20-43(56-5)21-14-35)16-23-45(49)47-25-18-41(33-51(47)53)42-19-26-48-46-24-17-40(32-50(46)54(8-3,9-4)52(48)34-42)36-11-12-38-30-44(57-28-10-27-55)22-15-37(38)29-36/h11-26,29-34H,6-10,27-28H2,1-5H3
InChIKeyUSYFJIRAVFSRFY-UHFFFAOYSA-N
MW811.90 g/mol
LogP15.19
Rot. Bonds12

About 2-[6-(3-bromopropoxy)naphthalen-2-yl]-7-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethylfluorene

2-[6-(3-bromopropoxy)naphthalen-2-yl]-7-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethylfluorene (PubChem CID 139257861) has the molecular formula C54H51BrO2 and a molecular weight of 811.90 g/mol. Its IUPAC name is 2-[6-(3-bromopropoxy)naphthalen-2-yl]-7-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethylfluorene.

Molecular Properties

Compound Name2-[6-(3-bromopropoxy)naphthalen-2-yl]-7-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethylfluorene
PubChem CID139257861
Molecular FormulaC54H51BrO2
Molecular Weight811.90 g/mol
Exact Mass810.31
IUPAC Name2-[6-(3-bromopropoxy)naphthalen-2-yl]-7-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethylfluorene
SMILESCCC1(CC)c2cc(-c3ccc(OC)cc3)ccc2-c2ccc(-c3ccc4c(c3)C(CC)(CC)c3cc(-c5ccc6cc(OCCCBr)ccc6c5)ccc3-4)cc21
InChIInChI=1S/C54H51BrO2/c1-6-53(7-2)49-31-39(35-13-20-43(56-5)21-14-35)16-23-45(49)47-25-18-41(33-51(47)53)42-19-26-48-46-24-17-40(32-50(46)54(8-3,9-4)52(48)34-42)36-11-12-38-30-44(57-28-10-27-55)22-15-37(38)29-36/h11-26,29-34H,6-10,27-28H2,1-5H3
InChIKeyUSYFJIRAVFSRFY-UHFFFAOYSA-N
XLogP15.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.90
LogP ≤ 515.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

6-[4-[4-(9,9-diethylfluoren-2-yl)phenyl]phenoxy]hexan-1-ol
CID 102086579
2-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139257864
2,7-bis(6-methoxynaphthalen-2-yl)-9,9-dimethylfluorene
CID 90394308
9-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]-10-[10-(4-methoxyphenyl)anthracen-9-yl]anthracene
CID 20822214
9-(9,9-diethylfluoren-2-yl)-10-(4-methoxyphenyl)anthracene
CID 20822293
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
2-[3-[3,5-bis(9,9-diethylfluoren-2-yl)phenyl]-5-(7-methoxy-9,9-dimethylfluoren-2-yl)phenyl]-7-methoxy-9,9-dimethylfluorene
CID 59858796
2-(9,9-dihexylfluoren-2-yl)-9,9-dihexyl-7-(4-methoxyphenyl)fluorene
CID 102433648
9,9-dihexyl-2-[4-(4-methoxyphenyl)phenyl]fluorene
CID 102433644
2-methoxy-6-(4-methoxyphenyl)naphthalene
CID 11149734
11,11-diethyl-8-methoxybenzo[b]fluorene
CID 59844089
2-(9,9-dimethylfluoren-2-yl)-7-[6-(6-methoxynaphthalen-2-yl)naphthalen-2-yl]-9,9-dimethylfluorene
CID 90394242

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-bromopropoxy)naphthalen-2-yl]-7-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethylfluorene?
The IUPAC name of 2-[6-(3-bromopropoxy)naphthalen-2-yl]-7-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethylfluorene (CID 139257861) is 2-[6-(3-bromopropoxy)naphthalen-2-yl]-7-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethylfluorene.
What is the SMILES notation for 2-[6-(3-bromopropoxy)naphthalen-2-yl]-7-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethylfluorene?
The canonical SMILES for 2-[6-(3-bromopropoxy)naphthalen-2-yl]-7-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethylfluorene is CCC1(CC)c2cc(-c3ccc(OC)cc3)ccc2-c2ccc(-c3ccc4c(c3)C(CC)(CC)c3cc(-c5ccc6cc(OCCCBr)ccc6c5)ccc3-4)cc21.
What is the InChIKey of 2-[6-(3-bromopropoxy)naphthalen-2-yl]-7-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethylfluorene?
The InChIKey is USYFJIRAVFSRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H51BrO2/c1-6-53(7-2)49-31-39(35-13-20-43(56-5)21-14-35)16-23-45(49)47-25-18-41(33-51(47)53)42-19-26-48-46-24-17-40(32-50(46)54(8-3,9-4)52(48)34-42)36-11-12-38-30-44(57-28-10-27-55)22-15-37(38)29-36/h11-26,29-34H,6-10,27-28H2,1-5H3.
What are the key properties of 2-[6-(3-bromopropoxy)naphthalen-2-yl]-7-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethylfluorene?
2-[6-(3-bromopropoxy)naphthalen-2-yl]-7-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethylfluorene has a molecular weight of 811.90 g/mol, XLogP of 15.19, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-bromopropoxy)naphthalen-2-yl]-7-[9,9-diethyl-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-diethylfluorene is sourced from PubChem (CID 139257861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).