2-pyren-1-ylspiro[fluorene-9,9'-xanthene]

C41H24O — CID 122382597

IUPAC2-pyren-1-ylspiro[fluorene-9,9'-xanthene]
SMILESc1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc21
InChIInChI=1S/C41H24O/c1-2-11-33-30(10-1)31-22-20-28(29-21-18-27-17-16-25-8-7-9-26-19-23-32(29)40(27)39(25)26)24-36(31)41(33)34-12-3-5-14-37(34)42-38-15-6-4-13-35(38)41/h1-24H
InChIKeyLUQOMHWAITXFNB-UHFFFAOYSA-N
MW532.64 g/mol
LogP10.72
Rot. Bonds1

About 2-pyren-1-ylspiro[fluorene-9,9'-xanthene]

2-pyren-1-ylspiro[fluorene-9,9'-xanthene] (PubChem CID 122382597) has the molecular formula C41H24O and a molecular weight of 532.64 g/mol. Its IUPAC name is 2-pyren-1-ylspiro[fluorene-9,9'-xanthene].

Molecular Properties

Compound Name2-pyren-1-ylspiro[fluorene-9,9'-xanthene]
PubChem CID122382597
Molecular FormulaC41H24O
Molecular Weight532.64 g/mol
Exact Mass532.18
IUPAC Name2-pyren-1-ylspiro[fluorene-9,9'-xanthene]
SMILESc1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc21
InChIInChI=1S/C41H24O/c1-2-11-33-30(10-1)31-22-20-28(29-21-18-27-17-16-25-8-7-9-26-19-23-32(29)40(27)39(25)26)24-36(31)41(33)34-12-3-5-14-37(34)42-38-15-6-4-13-35(38)41/h1-24H
InChIKeyLUQOMHWAITXFNB-UHFFFAOYSA-N
XLogP10.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-pyren-1-ylspiro[fluorene-9,9'-xanthene] 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 2-pyren-1-ylspiro[fluorene-9,9'-xanthene]?
The IUPAC name of 2-pyren-1-ylspiro[fluorene-9,9'-xanthene] (CID 122382597) is 2-pyren-1-ylspiro[fluorene-9,9'-xanthene].
What is the SMILES notation for 2-pyren-1-ylspiro[fluorene-9,9'-xanthene]?
The canonical SMILES for 2-pyren-1-ylspiro[fluorene-9,9'-xanthene] is c1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc21.
What is the InChIKey of 2-pyren-1-ylspiro[fluorene-9,9'-xanthene]?
The InChIKey is LUQOMHWAITXFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24O/c1-2-11-33-30(10-1)31-22-20-28(29-21-18-27-17-16-25-8-7-9-26-19-23-32(29)40(27)39(25)26)24-36(31)41(33)34-12-3-5-14-37(34)42-38-15-6-4-13-35(38)41/h1-24H.
What are the key properties of 2-pyren-1-ylspiro[fluorene-9,9'-xanthene]?
2-pyren-1-ylspiro[fluorene-9,9'-xanthene] has a molecular weight of 532.64 g/mol, XLogP of 10.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyren-1-ylspiro[fluorene-9,9'-xanthene] is sourced from PubChem (CID 122382597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).