12-[9-(11-formyloxyundecyl)-2-[4-(N-[4-[9-(4-hexylphenyl)carbazol-2-yl]phenyl]-4-methylanilino)phenyl]-7-methylfluoren-9-yl]dodecanoic acid

C81H94N2O4 — CID 171578944

About 12-[9-(11-formyloxyundecyl)-2-[4-(N-[4-[9-(4-hexylphenyl)carbazol-2-yl]phenyl]-4-methylanilino)phenyl]-7-methylfluoren-9-yl]dodecanoic acid

12-[9-(11-formyloxyundecyl)-2-[4-(N-[4-[9-(4-hexylphenyl)carbazol-2-yl]phenyl]-4-methylanilino)phenyl]-7-methylfluoren-9-yl]dodecanoic acid (PubChem CID 171578944) has the molecular formula C81H94N2O4 and a molecular weight of 1159.65 g/mol. Its IUPAC name is 12-[9-(11-formyloxyundecyl)-2-[4-(N-[4-[9-(4-hexylphenyl)carbazol-2-yl]phenyl]-4-methylanilino)phenyl]-7-methylfluoren-9-yl]dodecanoic acid.

Molecular Properties

• Compound Name: 12-[9-(11-formyloxyundecyl)-2-[4-(N-[4-[9-(4-hexylphenyl)carbazol-2-yl]phenyl]-4-methylanilino)phenyl]-7-methylfluoren-9-yl]dodecanoic acid
• PubChem CID: 171578944
• Molecular Formula: C81H94N2O4
• Molecular Weight: 1159.65 g/mol
• Exact Mass: 1158.72
• IUPAC Name: 12-[9-(11-formyloxyundecyl)-2-[4-(N-[4-[9-(4-hexylphenyl)carbazol-2-yl]phenyl]-4-methylanilino)phenyl]-7-methylfluoren-9-yl]dodecanoic acid
• SMILES: CCCCCCc1ccc(-n2c3ccccc3c3ccc(-c4ccc(N(c5ccc(C)cc5)c5ccc(-c6ccc7c(c6)C(CCCCCCCCCCCOC=O)(CCCCCCCCCCCC(=O)O)c6cc(C)ccc6-7)cc5)cc4)cc32)cc1
• InChI: InChI=1S/C81H94N2O4/c1-4-5-6-21-28-63-35-45-71(46-36-63)83-78-30-24-23-29-74(78)75-53-42-67(59-79(75)83)65-39-49-70(50-40-65)82(68-43-32-61(2)33-44-68)69-47-37-64(38-48-69)66-41-52-73-72-51-34-62(3)57-76(72)81(77(73)58-66,54-25-18-14-10-7-9-13-17-22-31-80(85)86)55-26-19-15-11-8-12-16-20-27-56-87-60-84/h23-24,29-30,32-53,57-60H,4-22,25-28,31,54-56H2,1-3H3,(H,85,86)
• InChIKey: WDXPCYBTHWMKHN-UHFFFAOYSA-N
• XLogP: 23.04
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 36
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1159.65
LogP ≤ 5	23.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[9-(11-formyloxyundecyl)-2-[4-(N-[4-[9-(4-hexylphenyl)carbazol-2-yl]phenyl]-4-methylanilino)phenyl]-7-methylfluoren-9-yl]dodecanoic acid?

The IUPAC name of 12-[9-(11-formyloxyundecyl)-2-[4-(N-[4-[9-(4-hexylphenyl)carbazol-2-yl]phenyl]-4-methylanilino)phenyl]-7-methylfluoren-9-yl]dodecanoic acid (CID 171578944) is 12-[9-(11-formyloxyundecyl)-2-[4-(N-[4-[9-(4-hexylphenyl)carbazol-2-yl]phenyl]-4-methylanilino)phenyl]-7-methylfluoren-9-yl]dodecanoic acid.

What is the SMILES notation for 12-[9-(11-formyloxyundecyl)-2-[4-(N-[4-[9-(4-hexylphenyl)carbazol-2-yl]phenyl]-4-methylanilino)phenyl]-7-methylfluoren-9-yl]dodecanoic acid?

The canonical SMILES for 12-[9-(11-formyloxyundecyl)-2-[4-(N-[4-[9-(4-hexylphenyl)carbazol-2-yl]phenyl]-4-methylanilino)phenyl]-7-methylfluoren-9-yl]dodecanoic acid is CCCCCCc1ccc(-n2c3ccccc3c3ccc(-c4ccc(N(c5ccc(C)cc5)c5ccc(-c6ccc7c(c6)C(CCCCCCCCCCCOC=O)(CCCCCCCCCCCC(=O)O)c6cc(C)ccc6-7)cc5)cc4)cc32)cc1.

What is the InChIKey of 12-[9-(11-formyloxyundecyl)-2-[4-(N-[4-[9-(4-hexylphenyl)carbazol-2-yl]phenyl]-4-methylanilino)phenyl]-7-methylfluoren-9-yl]dodecanoic acid?

The InChIKey is WDXPCYBTHWMKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H94N2O4/c1-4-5-6-21-28-63-35-45-71(46-36-63)83-78-30-24-23-29-74(78)75-53-42-67(59-79(75)83)65-39-49-70(50-40-65)82(68-43-32-61(2)33-44-68)69-47-37-64(38-48-69)66-41-52-73-72-51-34-62(3)57-76(72)81(77(73)58-66,54-25-18-14-10-7-9-13-17-22-31-80(85)86)55-26-19-15-11-8-12-16-20-27-56-87-60-84/h23-24,29-30,32-53,57-60H,4-22,25-28,31,54-56H2,1-3H3,(H,85,86).

What are the key properties of 12-[9-(11-formyloxyundecyl)-2-[4-(N-[4-[9-(4-hexylphenyl)carbazol-2-yl]phenyl]-4-methylanilino)phenyl]-7-methylfluoren-9-yl]dodecanoic acid?

12-[9-(11-formyloxyundecyl)-2-[4-(N-[4-[9-(4-hexylphenyl)carbazol-2-yl]phenyl]-4-methylanilino)phenyl]-7-methylfluoren-9-yl]dodecanoic acid has a molecular weight of 1159.65 g/mol, XLogP of 23.04, 36 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[9-(11-formyloxyundecyl)-2-[4-(N-[4-[9-(4-hexylphenyl)carbazol-2-yl]phenyl]-4-methylanilino)phenyl]-7-methylfluoren-9-yl]dodecanoic acid is sourced from PubChem (CID 171578944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).