2,4,4,6-tetraphenylselenopyran

C58H44Se2 — CID 139195417

IUPAC2,4,4,6-tetraphenylselenopyran
SMILESC1=C(c2ccccc2)[Se]C(c2ccccc2)=CC1(c1ccccc1)c1ccccc1.C1=C(c2ccccc2)[Se]C(c2ccccc2)=CC1(c1ccccc1)c1ccccc1
InChIInChI=1S/2C29H22Se/c2*1-5-13-23(14-6-1)27-21-29(25-17-9-3-10-18-25,26-19-11-4-12-20-26)22-28(30-27)24-15-7-2-8-16-24/h2*1-22H
InChIKeyXFYMZOKWHSNWRN-UHFFFAOYSA-N
MW898.91 g/mol
LogP13.55
Rot. Bonds8

About 2,4,4,6-tetraphenylselenopyran

2,4,4,6-tetraphenylselenopyran (PubChem CID 139195417) has the molecular formula C58H44Se2 and a molecular weight of 898.91 g/mol. Its IUPAC name is 2,4,4,6-tetraphenylselenopyran.

Molecular Properties

Compound Name2,4,4,6-tetraphenylselenopyran
PubChem CID139195417
Molecular FormulaC58H44Se2
Molecular Weight898.91 g/mol
Exact Mass900.18
IUPAC Name2,4,4,6-tetraphenylselenopyran
SMILESC1=C(c2ccccc2)[Se]C(c2ccccc2)=CC1(c1ccccc1)c1ccccc1.C1=C(c2ccccc2)[Se]C(c2ccccc2)=CC1(c1ccccc1)c1ccccc1
InChIInChI=1S/2C29H22Se/c2*1-5-13-23(14-6-1)27-21-29(25-17-9-3-10-18-25,26-19-11-4-12-20-26)22-28(30-27)24-15-7-2-8-16-24/h2*1-22H
InChIKeyXFYMZOKWHSNWRN-UHFFFAOYSA-N
XLogP13.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.91
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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1,1'-biphenyl;mercury
CID 67099988
1,1'-biphenyl;hydrofluoride
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bis(1,1'-biphenyl);sulfane
CID 22247507
CID 53446764
CID 53446764
1,1'-biphenyl;hydroiodide
CID 66586334
1,1'-biphenyl;indigane
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benzene;bis(1,1'-biphenyl);methane
CID 158742993
1,4-diphenylbenzene;1-phenyl-4-(4-phenylphenyl)benzene
CID 162098364

Frequently Asked Questions

What is the IUPAC name of 2,4,4,6-tetraphenylselenopyran?
The IUPAC name of 2,4,4,6-tetraphenylselenopyran (CID 139195417) is 2,4,4,6-tetraphenylselenopyran.
What is the SMILES notation for 2,4,4,6-tetraphenylselenopyran?
The canonical SMILES for 2,4,4,6-tetraphenylselenopyran is C1=C(c2ccccc2)[Se]C(c2ccccc2)=CC1(c1ccccc1)c1ccccc1.C1=C(c2ccccc2)[Se]C(c2ccccc2)=CC1(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,4,4,6-tetraphenylselenopyran?
The InChIKey is XFYMZOKWHSNWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H22Se/c2*1-5-13-23(14-6-1)27-21-29(25-17-9-3-10-18-25,26-19-11-4-12-20-26)22-28(30-27)24-15-7-2-8-16-24/h2*1-22H.
What are the key properties of 2,4,4,6-tetraphenylselenopyran?
2,4,4,6-tetraphenylselenopyran has a molecular weight of 898.91 g/mol, XLogP of 13.55, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4,6-tetraphenylselenopyran is sourced from PubChem (CID 139195417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).