2,3-bis[2-[4-[2-(4-tert-butylphenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene

C62H56 — CID 59100430

IUPAC2,3-bis[2-[4-[2-(4-tert-butylphenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene
SMILESCC(C)(C)c1ccc(C(=Cc2ccc(C=Cc3cc4ccccc4cc3C=Cc3ccc(C=C(c4ccccc4)c4ccc(C(C)(C)C)cc4)cc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C62H56/c1-61(2,3)57-37-33-51(34-38-57)59(49-15-9-7-10-16-49)41-47-25-21-45(22-26-47)29-31-55-43-53-19-13-14-20-54(53)44-56(55)32-30-46-23-27-48(28-24-46)42-60(50-17-11-8-12-18-50)52-35-39-58(40-36-52)62(4,5)6/h7-44H,1-6H3
InChIKeyKNDKNQLBXMRVBZ-UHFFFAOYSA-N
MW801.13 g/mol
LogP16.95
Rot. Bonds10

About 2,3-bis[2-[4-[2-(4-tert-butylphenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene

2,3-bis[2-[4-[2-(4-tert-butylphenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene (PubChem CID 59100430) has the molecular formula C62H56 and a molecular weight of 801.13 g/mol. Its IUPAC name is 2,3-bis[2-[4-[2-(4-tert-butylphenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene.

Molecular Properties

Compound Name2,3-bis[2-[4-[2-(4-tert-butylphenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene
PubChem CID59100430
Molecular FormulaC62H56
Molecular Weight801.13 g/mol
Exact Mass800.44
IUPAC Name2,3-bis[2-[4-[2-(4-tert-butylphenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene
SMILESCC(C)(C)c1ccc(C(=Cc2ccc(C=Cc3cc4ccccc4cc3C=Cc3ccc(C=C(c4ccccc4)c4ccc(C(C)(C)C)cc4)cc3)cc2)c2ccccc2)cc1
InChIInChI=1S/C62H56/c1-61(2,3)57-37-33-51(34-38-57)59(49-15-9-7-10-16-49)41-47-25-21-45(22-26-47)29-31-55-43-53-19-13-14-20-54(53)44-56(55)32-30-46-23-27-48(28-24-46)42-60(50-17-11-8-12-18-50)52-35-39-58(40-36-52)62(4,5)6/h7-44H,1-6H3
InChIKeyKNDKNQLBXMRVBZ-UHFFFAOYSA-N
XLogP16.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.13
LogP ≤ 516.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[2-[4-[2-(4-tert-butylphenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene?
The IUPAC name of 2,3-bis[2-[4-[2-(4-tert-butylphenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene (CID 59100430) is 2,3-bis[2-[4-[2-(4-tert-butylphenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene.
What is the SMILES notation for 2,3-bis[2-[4-[2-(4-tert-butylphenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene?
The canonical SMILES for 2,3-bis[2-[4-[2-(4-tert-butylphenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene is CC(C)(C)c1ccc(C(=Cc2ccc(C=Cc3cc4ccccc4cc3C=Cc3ccc(C=C(c4ccccc4)c4ccc(C(C)(C)C)cc4)cc3)cc2)c2ccccc2)cc1.
What is the InChIKey of 2,3-bis[2-[4-[2-(4-tert-butylphenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene?
The InChIKey is KNDKNQLBXMRVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H56/c1-61(2,3)57-37-33-51(34-38-57)59(49-15-9-7-10-16-49)41-47-25-21-45(22-26-47)29-31-55-43-53-19-13-14-20-54(53)44-56(55)32-30-46-23-27-48(28-24-46)42-60(50-17-11-8-12-18-50)52-35-39-58(40-36-52)62(4,5)6/h7-44H,1-6H3.
What are the key properties of 2,3-bis[2-[4-[2-(4-tert-butylphenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene?
2,3-bis[2-[4-[2-(4-tert-butylphenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene has a molecular weight of 801.13 g/mol, XLogP of 16.95, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[2-[4-[2-(4-tert-butylphenyl)-2-phenylethenyl]phenyl]ethenyl]naphthalene is sourced from PubChem (CID 59100430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).