4-[4-[2,7-bis(1-adamantyl)-9-[4-(3,4-dicarboxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phthalic acid

C61H54O10 — CID 87425447

IUPAC4-[4-[2,7-bis(1-adamantyl)-9-[4-(3,4-dicarboxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phthalic acid
SMILESO=C(O)c1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(C(=O)O)c(C(=O)O)c5)cc4)c4cc(C56CC7CC(CC(C7)C5)C6)ccc4-c4ccc(C56CC7CC(CC(C7)C5)C6)cc43)cc2)cc1C(=O)O
InChIInChI=1S/C61H54O10/c62-55(63)49-15-11-45(25-51(49)57(66)67)70-43-7-1-39(2-8-43)61(40-3-9-44(10-4-40)71-46-12-16-50(56(64)65)52(26-46)58(68)69)53-23-41(59-27-33-17-34(28-59)19-35(18-33)29-59)5-13-47(53)48-14-6-42(24-54(48)61)60-30-36-20-37(31-60)22-38(21-36)32-60/h1-16,23-26,33-38H,17-22,27-32H2,(H,62,63)(H,64,65)(H,66,67)(H,68,69)
InChIKeyKRTLRYFIAFHHRT-UHFFFAOYSA-N
MW947.09 g/mol
LogP13.36
Rot. Bonds12

About 4-[4-[2,7-bis(1-adamantyl)-9-[4-(3,4-dicarboxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phthalic acid

4-[4-[2,7-bis(1-adamantyl)-9-[4-(3,4-dicarboxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phthalic acid (PubChem CID 87425447) has the molecular formula C61H54O10 and a molecular weight of 947.09 g/mol. Its IUPAC name is 4-[4-[2,7-bis(1-adamantyl)-9-[4-(3,4-dicarboxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phthalic acid.

Molecular Properties

Compound Name4-[4-[2,7-bis(1-adamantyl)-9-[4-(3,4-dicarboxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phthalic acid
PubChem CID87425447
Molecular FormulaC61H54O10
Molecular Weight947.09 g/mol
Exact Mass946.37
IUPAC Name4-[4-[2,7-bis(1-adamantyl)-9-[4-(3,4-dicarboxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phthalic acid
SMILESO=C(O)c1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(C(=O)O)c(C(=O)O)c5)cc4)c4cc(C56CC7CC(CC(C7)C5)C6)ccc4-c4ccc(C56CC7CC(CC(C7)C5)C6)cc43)cc2)cc1C(=O)O
InChIInChI=1S/C61H54O10/c62-55(63)49-15-11-45(25-51(49)57(66)67)70-43-7-1-39(2-8-43)61(40-3-9-44(10-4-40)71-46-12-16-50(56(64)65)52(26-46)58(68)69)53-23-41(59-27-33-17-34(28-59)19-35(18-33)29-59)5-13-47(53)48-14-6-42(24-54(48)61)60-30-36-20-37(31-60)22-38(21-36)32-60/h1-16,23-26,33-38H,17-22,27-32H2,(H,62,63)(H,64,65)(H,66,67)(H,68,69)
InChIKeyKRTLRYFIAFHHRT-UHFFFAOYSA-N
XLogP13.36
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.09
LogP ≤ 513.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2,7-bis(1-adamantyl)-9-[4-(3,4-dicarboxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phthalic acid?
The IUPAC name of 4-[4-[2,7-bis(1-adamantyl)-9-[4-(3,4-dicarboxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phthalic acid (CID 87425447) is 4-[4-[2,7-bis(1-adamantyl)-9-[4-(3,4-dicarboxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phthalic acid.
What is the SMILES notation for 4-[4-[2,7-bis(1-adamantyl)-9-[4-(3,4-dicarboxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phthalic acid?
The canonical SMILES for 4-[4-[2,7-bis(1-adamantyl)-9-[4-(3,4-dicarboxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phthalic acid is O=C(O)c1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(C(=O)O)c(C(=O)O)c5)cc4)c4cc(C56CC7CC(CC(C7)C5)C6)ccc4-c4ccc(C56CC7CC(CC(C7)C5)C6)cc43)cc2)cc1C(=O)O.
What is the InChIKey of 4-[4-[2,7-bis(1-adamantyl)-9-[4-(3,4-dicarboxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phthalic acid?
The InChIKey is KRTLRYFIAFHHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H54O10/c62-55(63)49-15-11-45(25-51(49)57(66)67)70-43-7-1-39(2-8-43)61(40-3-9-44(10-4-40)71-46-12-16-50(56(64)65)52(26-46)58(68)69)53-23-41(59-27-33-17-34(28-59)19-35(18-33)29-59)5-13-47(53)48-14-6-42(24-54(48)61)60-30-36-20-37(31-60)22-38(21-36)32-60/h1-16,23-26,33-38H,17-22,27-32H2,(H,62,63)(H,64,65)(H,66,67)(H,68,69).
What are the key properties of 4-[4-[2,7-bis(1-adamantyl)-9-[4-(3,4-dicarboxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phthalic acid?
4-[4-[2,7-bis(1-adamantyl)-9-[4-(3,4-dicarboxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phthalic acid has a molecular weight of 947.09 g/mol, XLogP of 13.36, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2,7-bis(1-adamantyl)-9-[4-(3,4-dicarboxyphenoxy)phenyl]fluoren-9-yl]phenoxy]phthalic acid is sourced from PubChem (CID 87425447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).