4-[2,7-bis(2,5-dimethoxyphenyl)-9-pentylfluoren-9-yl]butane-1-sulfonic acid

C38H44O7S — CID 121422663

IUPAC4-[2,7-bis(2,5-dimethoxyphenyl)-9-pentylfluoren-9-yl]butane-1-sulfonic acid
SMILESCCCCCC1(CCCCS(=O)(=O)O)c2cc(-c3cc(OC)ccc3OC)ccc2-c2ccc(-c3cc(OC)ccc3OC)cc21
InChIInChI=1S/C38H44O7S/c1-6-7-8-19-38(20-9-10-21-46(39,40)41)34-22-26(32-24-28(42-2)13-17-36(32)44-4)11-15-30(34)31-16-12-27(23-35(31)38)33-25-29(43-3)14-18-37(33)45-5/h11-18,22-25H,6-10,19-21H2,1-5H3,(H,39,40,41)
InChIKeyIZCHVVNMMCPWEA-UHFFFAOYSA-N
MW644.83 g/mol
LogP8.96
Rot. Bonds15

About 4-[2,7-bis(2,5-dimethoxyphenyl)-9-pentylfluoren-9-yl]butane-1-sulfonic acid

4-[2,7-bis(2,5-dimethoxyphenyl)-9-pentylfluoren-9-yl]butane-1-sulfonic acid (PubChem CID 121422663) has the molecular formula C38H44O7S and a molecular weight of 644.83 g/mol. Its IUPAC name is 4-[2,7-bis(2,5-dimethoxyphenyl)-9-pentylfluoren-9-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2,7-bis(2,5-dimethoxyphenyl)-9-pentylfluoren-9-yl]butane-1-sulfonic acid
PubChem CID121422663
Molecular FormulaC38H44O7S
Molecular Weight644.83 g/mol
Exact Mass644.28
IUPAC Name4-[2,7-bis(2,5-dimethoxyphenyl)-9-pentylfluoren-9-yl]butane-1-sulfonic acid
SMILESCCCCCC1(CCCCS(=O)(=O)O)c2cc(-c3cc(OC)ccc3OC)ccc2-c2ccc(-c3cc(OC)ccc3OC)cc21
InChIInChI=1S/C38H44O7S/c1-6-7-8-19-38(20-9-10-21-46(39,40)41)34-22-26(32-24-28(42-2)13-17-36(32)44-4)11-15-30(34)31-16-12-27(23-35(31)38)33-25-29(43-3)14-18-37(33)45-5/h11-18,22-25H,6-10,19-21H2,1-5H3,(H,39,40,41)
InChIKeyIZCHVVNMMCPWEA-UHFFFAOYSA-N
XLogP8.96
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.83
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[2,7-bis(2,5-dimethoxyphenyl)-9-pentylfluoren-9-yl]butane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2,7-bis(2,5-dimethoxyphenyl)-9-pentylfluoren-9-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[2,7-bis(2,5-dimethoxyphenyl)-9-pentylfluoren-9-yl]butane-1-sulfonic acid (CID 121422663) is 4-[2,7-bis(2,5-dimethoxyphenyl)-9-pentylfluoren-9-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[2,7-bis(2,5-dimethoxyphenyl)-9-pentylfluoren-9-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[2,7-bis(2,5-dimethoxyphenyl)-9-pentylfluoren-9-yl]butane-1-sulfonic acid is CCCCCC1(CCCCS(=O)(=O)O)c2cc(-c3cc(OC)ccc3OC)ccc2-c2ccc(-c3cc(OC)ccc3OC)cc21.
What is the InChIKey of 4-[2,7-bis(2,5-dimethoxyphenyl)-9-pentylfluoren-9-yl]butane-1-sulfonic acid?
The InChIKey is IZCHVVNMMCPWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44O7S/c1-6-7-8-19-38(20-9-10-21-46(39,40)41)34-22-26(32-24-28(42-2)13-17-36(32)44-4)11-15-30(34)31-16-12-27(23-35(31)38)33-25-29(43-3)14-18-37(33)45-5/h11-18,22-25H,6-10,19-21H2,1-5H3,(H,39,40,41).
What are the key properties of 4-[2,7-bis(2,5-dimethoxyphenyl)-9-pentylfluoren-9-yl]butane-1-sulfonic acid?
4-[2,7-bis(2,5-dimethoxyphenyl)-9-pentylfluoren-9-yl]butane-1-sulfonic acid has a molecular weight of 644.83 g/mol, XLogP of 8.96, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,7-bis(2,5-dimethoxyphenyl)-9-pentylfluoren-9-yl]butane-1-sulfonic acid is sourced from PubChem (CID 121422663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).