2-[2-[2,5-dibutoxy-4-[2-[2,5-dibutoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-6-methoxynaphthalene

C51H54O5 — CID 102449941

IUPAC2-[2-[2,5-dibutoxy-4-[2-[2,5-dibutoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-6-methoxynaphthalene
SMILESCCCCOc1cc(C#Cc2cc(OCCCC)c(C#Cc3ccc4cc(OC)ccc4c3)cc2OCCCC)c(OCCCC)cc1C#Cc1ccccc1
InChIInChI=1S/C51H54O5/c1-6-10-29-53-48-37-45(50(55-31-12-8-3)35-43(48)23-19-39-17-15-14-16-18-39)25-26-46-38-49(54-30-11-7-2)44(36-51(46)56-32-13-9-4)24-21-40-20-22-42-34-47(52-5)28-27-41(42)33-40/h14-18,20,22,27-28,33-38H,6-13,29-32H2,1-5H3
InChIKeyAWELDSAVWQNUGV-UHFFFAOYSA-N
MW746.99 g/mol
LogP11.76
Rot. Bonds17

About 2-[2-[2,5-dibutoxy-4-[2-[2,5-dibutoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-6-methoxynaphthalene

2-[2-[2,5-dibutoxy-4-[2-[2,5-dibutoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-6-methoxynaphthalene (PubChem CID 102449941) has the molecular formula C51H54O5 and a molecular weight of 746.99 g/mol. Its IUPAC name is 2-[2-[2,5-dibutoxy-4-[2-[2,5-dibutoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-6-methoxynaphthalene.

Molecular Properties

Compound Name2-[2-[2,5-dibutoxy-4-[2-[2,5-dibutoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-6-methoxynaphthalene
PubChem CID102449941
Molecular FormulaC51H54O5
Molecular Weight746.99 g/mol
Exact Mass746.40
IUPAC Name2-[2-[2,5-dibutoxy-4-[2-[2,5-dibutoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-6-methoxynaphthalene
SMILESCCCCOc1cc(C#Cc2cc(OCCCC)c(C#Cc3ccc4cc(OC)ccc4c3)cc2OCCCC)c(OCCCC)cc1C#Cc1ccccc1
InChIInChI=1S/C51H54O5/c1-6-10-29-53-48-37-45(50(55-31-12-8-3)35-43(48)23-19-39-17-15-14-16-18-39)25-26-46-38-49(54-30-11-7-2)44(36-51(46)56-32-13-9-4)24-21-40-20-22-42-34-47(52-5)28-27-41(42)33-40/h14-18,20,22,27-28,33-38H,6-13,29-32H2,1-5H3
InChIKeyAWELDSAVWQNUGV-UHFFFAOYSA-N
XLogP11.76
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.99
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene
CID 19912629
1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene
CID 102522534
2-[[4-[2-[2,5-dihexadecoxy-4-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]phenyl]methylidene]propanedinitrile
CID 132839501
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
CID 102591581
1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene
CID 141226399
2-[2-(2-chlorophenyl)ethynyl]-6-methoxynaphthalene
CID 67211942
2-[2-[4-[2-(2,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,4-dimethoxybenzene
CID 102082039
1,4-diethoxy-2,5-bis(2-phenylethynyl)benzene
CID 101481191
1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene
CID 166512403

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,5-dibutoxy-4-[2-[2,5-dibutoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-6-methoxynaphthalene?
The IUPAC name of 2-[2-[2,5-dibutoxy-4-[2-[2,5-dibutoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-6-methoxynaphthalene (CID 102449941) is 2-[2-[2,5-dibutoxy-4-[2-[2,5-dibutoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-6-methoxynaphthalene.
What is the SMILES notation for 2-[2-[2,5-dibutoxy-4-[2-[2,5-dibutoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-6-methoxynaphthalene?
The canonical SMILES for 2-[2-[2,5-dibutoxy-4-[2-[2,5-dibutoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-6-methoxynaphthalene is CCCCOc1cc(C#Cc2cc(OCCCC)c(C#Cc3ccc4cc(OC)ccc4c3)cc2OCCCC)c(OCCCC)cc1C#Cc1ccccc1.
What is the InChIKey of 2-[2-[2,5-dibutoxy-4-[2-[2,5-dibutoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-6-methoxynaphthalene?
The InChIKey is AWELDSAVWQNUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54O5/c1-6-10-29-53-48-37-45(50(55-31-12-8-3)35-43(48)23-19-39-17-15-14-16-18-39)25-26-46-38-49(54-30-11-7-2)44(36-51(46)56-32-13-9-4)24-21-40-20-22-42-34-47(52-5)28-27-41(42)33-40/h14-18,20,22,27-28,33-38H,6-13,29-32H2,1-5H3.
What are the key properties of 2-[2-[2,5-dibutoxy-4-[2-[2,5-dibutoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-6-methoxynaphthalene?
2-[2-[2,5-dibutoxy-4-[2-[2,5-dibutoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-6-methoxynaphthalene has a molecular weight of 746.99 g/mol, XLogP of 11.76, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,5-dibutoxy-4-[2-[2,5-dibutoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-6-methoxynaphthalene is sourced from PubChem (CID 102449941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).