2-[1-phenyl-2,2-bis(4,5,9,10-tetrahydropyren-2-yl)ethenyl]-4,5,9,10-tetrahydropyrene

C56H44 — CID 139204624

IUPAC2-[1-phenyl-2,2-bis(4,5,9,10-tetrahydropyren-2-yl)ethenyl]-4,5,9,10-tetrahydropyrene
SMILESc1ccc(C(=C(c2cc3c4c(c2)CCc2cccc(c2-4)CC3)c2cc3c4c(c2)CCc2cccc(c2-4)CC3)c2cc3c4c(c2)CCc2cccc(c2-4)CC3)cc1
InChIInChI=1S/C56H44/c1-2-7-33(8-3-1)52(46-27-40-21-15-34-9-4-10-35-16-22-41(28-46)53(40)49(34)35)56(47-29-42-23-17-36-11-5-12-37-18-24-43(30-47)54(42)50(36)37)48-31-44-25-19-38-13-6-14-39-20-26-45(32-48)55(44)51(38)39/h1-14,27-32H,15-26H2
InChIKeyYSUCWUSZABADFZ-UHFFFAOYSA-N
MW716.97 g/mol
LogP12.29
Rot. Bonds4

About 2-[1-phenyl-2,2-bis(4,5,9,10-tetrahydropyren-2-yl)ethenyl]-4,5,9,10-tetrahydropyrene

2-[1-phenyl-2,2-bis(4,5,9,10-tetrahydropyren-2-yl)ethenyl]-4,5,9,10-tetrahydropyrene (PubChem CID 139204624) has the molecular formula C56H44 and a molecular weight of 716.97 g/mol. Its IUPAC name is 2-[1-phenyl-2,2-bis(4,5,9,10-tetrahydropyren-2-yl)ethenyl]-4,5,9,10-tetrahydropyrene.

Molecular Properties

Compound Name2-[1-phenyl-2,2-bis(4,5,9,10-tetrahydropyren-2-yl)ethenyl]-4,5,9,10-tetrahydropyrene
PubChem CID139204624
Molecular FormulaC56H44
Molecular Weight716.97 g/mol
Exact Mass716.34
IUPAC Name2-[1-phenyl-2,2-bis(4,5,9,10-tetrahydropyren-2-yl)ethenyl]-4,5,9,10-tetrahydropyrene
SMILESc1ccc(C(=C(c2cc3c4c(c2)CCc2cccc(c2-4)CC3)c2cc3c4c(c2)CCc2cccc(c2-4)CC3)c2cc3c4c(c2)CCc2cccc(c2-4)CC3)cc1
InChIInChI=1S/C56H44/c1-2-7-33(8-3-1)52(46-27-40-21-15-34-9-4-10-35-16-22-41(28-46)53(40)49(34)35)56(47-29-42-23-17-36-11-5-12-37-18-24-43(30-47)54(42)50(36)37)48-31-44-25-19-38-13-6-14-39-20-26-45(32-48)55(44)51(38)39/h1-14,27-32H,15-26H2
InChIKeyYSUCWUSZABADFZ-UHFFFAOYSA-N
XLogP12.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.97
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[1-phenyl-2,2-bis(4,5,9,10-tetrahydropyren-2-yl)ethenyl]-4,5,9,10-tetrahydropyrene 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-[1-phenyl-2,2-bis(4,5,9,10-tetrahydropyren-2-yl)ethenyl]-4,5,9,10-tetrahydropyrene?
The IUPAC name of 2-[1-phenyl-2,2-bis(4,5,9,10-tetrahydropyren-2-yl)ethenyl]-4,5,9,10-tetrahydropyrene (CID 139204624) is 2-[1-phenyl-2,2-bis(4,5,9,10-tetrahydropyren-2-yl)ethenyl]-4,5,9,10-tetrahydropyrene.
What is the SMILES notation for 2-[1-phenyl-2,2-bis(4,5,9,10-tetrahydropyren-2-yl)ethenyl]-4,5,9,10-tetrahydropyrene?
The canonical SMILES for 2-[1-phenyl-2,2-bis(4,5,9,10-tetrahydropyren-2-yl)ethenyl]-4,5,9,10-tetrahydropyrene is c1ccc(C(=C(c2cc3c4c(c2)CCc2cccc(c2-4)CC3)c2cc3c4c(c2)CCc2cccc(c2-4)CC3)c2cc3c4c(c2)CCc2cccc(c2-4)CC3)cc1.
What is the InChIKey of 2-[1-phenyl-2,2-bis(4,5,9,10-tetrahydropyren-2-yl)ethenyl]-4,5,9,10-tetrahydropyrene?
The InChIKey is YSUCWUSZABADFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44/c1-2-7-33(8-3-1)52(46-27-40-21-15-34-9-4-10-35-16-22-41(28-46)53(40)49(34)35)56(47-29-42-23-17-36-11-5-12-37-18-24-43(30-47)54(42)50(36)37)48-31-44-25-19-38-13-6-14-39-20-26-45(32-48)55(44)51(38)39/h1-14,27-32H,15-26H2.
What are the key properties of 2-[1-phenyl-2,2-bis(4,5,9,10-tetrahydropyren-2-yl)ethenyl]-4,5,9,10-tetrahydropyrene?
2-[1-phenyl-2,2-bis(4,5,9,10-tetrahydropyren-2-yl)ethenyl]-4,5,9,10-tetrahydropyrene has a molecular weight of 716.97 g/mol, XLogP of 12.29, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-phenyl-2,2-bis(4,5,9,10-tetrahydropyren-2-yl)ethenyl]-4,5,9,10-tetrahydropyrene is sourced from PubChem (CID 139204624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).