2-[[4-[2,7-dimethyl-9-[4-(oxiran-2-ylmethyl)phenyl]-3-phenylfluoren-9-yl]phenyl]methyl]oxirane

C39H34O2 — CID 134370833

IUPAC2-[[4-[2,7-dimethyl-9-[4-(oxiran-2-ylmethyl)phenyl]-3-phenylfluoren-9-yl]phenyl]methyl]oxirane
SMILESCc1ccc2c(c1)C(c1ccc(CC3CO3)cc1)(c1ccc(CC3CO3)cc1)c1cc(C)c(-c3ccccc3)cc1-2
InChIInChI=1S/C39H34O2/c1-25-8-17-34-36-22-35(29-6-4-3-5-7-29)26(2)19-38(36)39(37(34)18-25,30-13-9-27(10-14-30)20-32-23-40-32)31-15-11-28(12-16-31)21-33-24-41-33/h3-19,22,32-33H,20-21,23-24H2,1-2H3
InChIKeyDWPGIKAWDPTXAW-UHFFFAOYSA-N
MW534.70 g/mol
LogP8.22
Rot. Bonds7

About 2-[[4-[2,7-dimethyl-9-[4-(oxiran-2-ylmethyl)phenyl]-3-phenylfluoren-9-yl]phenyl]methyl]oxirane

2-[[4-[2,7-dimethyl-9-[4-(oxiran-2-ylmethyl)phenyl]-3-phenylfluoren-9-yl]phenyl]methyl]oxirane (PubChem CID 134370833) has the molecular formula C39H34O2 and a molecular weight of 534.70 g/mol. Its IUPAC name is 2-[[4-[2,7-dimethyl-9-[4-(oxiran-2-ylmethyl)phenyl]-3-phenylfluoren-9-yl]phenyl]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[2,7-dimethyl-9-[4-(oxiran-2-ylmethyl)phenyl]-3-phenylfluoren-9-yl]phenyl]methyl]oxirane
PubChem CID134370833
Molecular FormulaC39H34O2
Molecular Weight534.70 g/mol
Exact Mass534.26
IUPAC Name2-[[4-[2,7-dimethyl-9-[4-(oxiran-2-ylmethyl)phenyl]-3-phenylfluoren-9-yl]phenyl]methyl]oxirane
SMILESCc1ccc2c(c1)C(c1ccc(CC3CO3)cc1)(c1ccc(CC3CO3)cc1)c1cc(C)c(-c3ccccc3)cc1-2
InChIInChI=1S/C39H34O2/c1-25-8-17-34-36-22-35(29-6-4-3-5-7-29)26(2)19-38(36)39(37(34)18-25,30-13-9-27(10-14-30)20-32-23-40-32)31-15-11-28(12-16-31)21-33-24-41-33/h3-19,22,32-33H,20-21,23-24H2,1-2H3
InChIKeyDWPGIKAWDPTXAW-UHFFFAOYSA-N
XLogP8.22
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 58.22
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-[[4-[2,7-dimethyl-9-[4-(oxiran-2-ylmethyl)phenyl]-3-phenylfluoren-9-yl]phenyl]methyl]oxirane?
The IUPAC name of 2-[[4-[2,7-dimethyl-9-[4-(oxiran-2-ylmethyl)phenyl]-3-phenylfluoren-9-yl]phenyl]methyl]oxirane (CID 134370833) is 2-[[4-[2,7-dimethyl-9-[4-(oxiran-2-ylmethyl)phenyl]-3-phenylfluoren-9-yl]phenyl]methyl]oxirane.
What is the SMILES notation for 2-[[4-[2,7-dimethyl-9-[4-(oxiran-2-ylmethyl)phenyl]-3-phenylfluoren-9-yl]phenyl]methyl]oxirane?
The canonical SMILES for 2-[[4-[2,7-dimethyl-9-[4-(oxiran-2-ylmethyl)phenyl]-3-phenylfluoren-9-yl]phenyl]methyl]oxirane is Cc1ccc2c(c1)C(c1ccc(CC3CO3)cc1)(c1ccc(CC3CO3)cc1)c1cc(C)c(-c3ccccc3)cc1-2.
What is the InChIKey of 2-[[4-[2,7-dimethyl-9-[4-(oxiran-2-ylmethyl)phenyl]-3-phenylfluoren-9-yl]phenyl]methyl]oxirane?
The InChIKey is DWPGIKAWDPTXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34O2/c1-25-8-17-34-36-22-35(29-6-4-3-5-7-29)26(2)19-38(36)39(37(34)18-25,30-13-9-27(10-14-30)20-32-23-40-32)31-15-11-28(12-16-31)21-33-24-41-33/h3-19,22,32-33H,20-21,23-24H2,1-2H3.
What are the key properties of 2-[[4-[2,7-dimethyl-9-[4-(oxiran-2-ylmethyl)phenyl]-3-phenylfluoren-9-yl]phenyl]methyl]oxirane?
2-[[4-[2,7-dimethyl-9-[4-(oxiran-2-ylmethyl)phenyl]-3-phenylfluoren-9-yl]phenyl]methyl]oxirane has a molecular weight of 534.70 g/mol, XLogP of 8.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2,7-dimethyl-9-[4-(oxiran-2-ylmethyl)phenyl]-3-phenylfluoren-9-yl]phenyl]methyl]oxirane is sourced from PubChem (CID 134370833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).