2-[[9-[[4-[[9-(oxiran-2-ylmethyl)fluoren-9-yl]methyl]phenyl]methyl]fluoren-9-yl]methyl]oxirane

C40H34O2 — CID 118344155

IUPAC2-[[9-[[4-[[9-(oxiran-2-ylmethyl)fluoren-9-yl]methyl]phenyl]methyl]fluoren-9-yl]methyl]oxirane
SMILESc1ccc2c(c1)-c1ccccc1C2(Cc1ccc(CC2(CC3CO3)c3ccccc3-c3ccccc32)cc1)CC1CO1
InChIInChI=1S/C40H34O2/c1-5-13-35-31(9-1)32-10-2-6-14-36(32)39(35,23-29-25-41-29)21-27-17-19-28(20-18-27)22-40(24-30-26-42-30)37-15-7-3-11-33(37)34-12-4-8-16-38(34)40/h1-20,29-30H,21-26H2
InChIKeyZLBIHFIHRMBQMT-UHFFFAOYSA-N
MW546.71 g/mol
LogP8.28
Rot. Bonds8

About 2-[[9-[[4-[[9-(oxiran-2-ylmethyl)fluoren-9-yl]methyl]phenyl]methyl]fluoren-9-yl]methyl]oxirane

2-[[9-[[4-[[9-(oxiran-2-ylmethyl)fluoren-9-yl]methyl]phenyl]methyl]fluoren-9-yl]methyl]oxirane (PubChem CID 118344155) has the molecular formula C40H34O2 and a molecular weight of 546.71 g/mol. Its IUPAC name is 2-[[9-[[4-[[9-(oxiran-2-ylmethyl)fluoren-9-yl]methyl]phenyl]methyl]fluoren-9-yl]methyl]oxirane.

Molecular Properties

Compound Name2-[[9-[[4-[[9-(oxiran-2-ylmethyl)fluoren-9-yl]methyl]phenyl]methyl]fluoren-9-yl]methyl]oxirane
PubChem CID118344155
Molecular FormulaC40H34O2
Molecular Weight546.71 g/mol
Exact Mass546.26
IUPAC Name2-[[9-[[4-[[9-(oxiran-2-ylmethyl)fluoren-9-yl]methyl]phenyl]methyl]fluoren-9-yl]methyl]oxirane
SMILESc1ccc2c(c1)-c1ccccc1C2(Cc1ccc(CC2(CC3CO3)c3ccccc3-c3ccccc32)cc1)CC1CO1
InChIInChI=1S/C40H34O2/c1-5-13-35-31(9-1)32-10-2-6-14-36(32)39(35,23-29-25-41-29)21-27-17-19-28(20-18-27)22-40(24-30-26-42-30)37-15-7-3-11-33(37)34-12-4-8-16-38(34)40/h1-20,29-30H,21-26H2
InChIKeyZLBIHFIHRMBQMT-UHFFFAOYSA-N
XLogP8.28
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[9-[[4-[[9-(oxiran-2-ylmethyl)fluoren-9-yl]methyl]phenyl]methyl]fluoren-9-yl]methyl]oxirane?
The IUPAC name of 2-[[9-[[4-[[9-(oxiran-2-ylmethyl)fluoren-9-yl]methyl]phenyl]methyl]fluoren-9-yl]methyl]oxirane (CID 118344155) is 2-[[9-[[4-[[9-(oxiran-2-ylmethyl)fluoren-9-yl]methyl]phenyl]methyl]fluoren-9-yl]methyl]oxirane.
What is the SMILES notation for 2-[[9-[[4-[[9-(oxiran-2-ylmethyl)fluoren-9-yl]methyl]phenyl]methyl]fluoren-9-yl]methyl]oxirane?
The canonical SMILES for 2-[[9-[[4-[[9-(oxiran-2-ylmethyl)fluoren-9-yl]methyl]phenyl]methyl]fluoren-9-yl]methyl]oxirane is c1ccc2c(c1)-c1ccccc1C2(Cc1ccc(CC2(CC3CO3)c3ccccc3-c3ccccc32)cc1)CC1CO1.
What is the InChIKey of 2-[[9-[[4-[[9-(oxiran-2-ylmethyl)fluoren-9-yl]methyl]phenyl]methyl]fluoren-9-yl]methyl]oxirane?
The InChIKey is ZLBIHFIHRMBQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34O2/c1-5-13-35-31(9-1)32-10-2-6-14-36(32)39(35,23-29-25-41-29)21-27-17-19-28(20-18-27)22-40(24-30-26-42-30)37-15-7-3-11-33(37)34-12-4-8-16-38(34)40/h1-20,29-30H,21-26H2.
What are the key properties of 2-[[9-[[4-[[9-(oxiran-2-ylmethyl)fluoren-9-yl]methyl]phenyl]methyl]fluoren-9-yl]methyl]oxirane?
2-[[9-[[4-[[9-(oxiran-2-ylmethyl)fluoren-9-yl]methyl]phenyl]methyl]fluoren-9-yl]methyl]oxirane has a molecular weight of 546.71 g/mol, XLogP of 8.28, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-[[4-[[9-(oxiran-2-ylmethyl)fluoren-9-yl]methyl]phenyl]methyl]fluoren-9-yl]methyl]oxirane is sourced from PubChem (CID 118344155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).