1-[4-(2,2-diphenylethenyl)phenyl]-3-[4-[(1Z,3E,4Z)-3-ethylidene-2-phenylhepta-1,4,6-trienyl]phenyl]-5-propylbenzene;ethane

C52H50 — CID 144583790

IUPAC1-[4-(2,2-diphenylethenyl)phenyl]-3-[4-[(1Z,3E,4Z)-3-ethylidene-2-phenylhepta-1,4,6-trienyl]phenyl]-5-propylbenzene;ethane
SMILESC=C/C=C\C(=C/C)\C(=C\c1ccc(-c2cc(CCC)cc(-c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c2)cc1)c1ccccc1.CC
InChIInChI=1S/C50H44.C2H6/c1-4-7-18-41(6-3)49(44-19-11-8-12-20-44)35-38-25-29-42(30-26-38)47-33-40(17-5-2)34-48(37-47)43-31-27-39(28-32-43)36-50(45-21-13-9-14-22-45)46-23-15-10-16-24-46;1-2/h4,6-16,18-37H,1,5,17H2,2-3H3;1-2H3/b18-7-,41-6+,49-35-;
InChIKeyRMHNYTKBUCTEET-ZOZZYOSESA-N
MW674.97 g/mol
LogP14.82
Rot. Bonds12

About 1-[4-(2,2-diphenylethenyl)phenyl]-3-[4-[(1Z,3E,4Z)-3-ethylidene-2-phenylhepta-1,4,6-trienyl]phenyl]-5-propylbenzene;ethane

1-[4-(2,2-diphenylethenyl)phenyl]-3-[4-[(1Z,3E,4Z)-3-ethylidene-2-phenylhepta-1,4,6-trienyl]phenyl]-5-propylbenzene;ethane (PubChem CID 144583790) has the molecular formula C52H50 and a molecular weight of 674.97 g/mol. Its IUPAC name is 1-[4-(2,2-diphenylethenyl)phenyl]-3-[4-[(1Z,3E,4Z)-3-ethylidene-2-phenylhepta-1,4,6-trienyl]phenyl]-5-propylbenzene;ethane.

Molecular Properties

Compound Name1-[4-(2,2-diphenylethenyl)phenyl]-3-[4-[(1Z,3E,4Z)-3-ethylidene-2-phenylhepta-1,4,6-trienyl]phenyl]-5-propylbenzene;ethane
PubChem CID144583790
Molecular FormulaC52H50
Molecular Weight674.97 g/mol
Exact Mass674.39
IUPAC Name1-[4-(2,2-diphenylethenyl)phenyl]-3-[4-[(1Z,3E,4Z)-3-ethylidene-2-phenylhepta-1,4,6-trienyl]phenyl]-5-propylbenzene;ethane
SMILESC=C/C=C\C(=C/C)\C(=C\c1ccc(-c2cc(CCC)cc(-c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c2)cc1)c1ccccc1.CC
InChIInChI=1S/C50H44.C2H6/c1-4-7-18-41(6-3)49(44-19-11-8-12-20-44)35-38-25-29-42(30-26-38)47-33-40(17-5-2)34-48(37-47)43-31-27-39(28-32-43)36-50(45-21-13-9-14-22-45)46-23-15-10-16-24-46;1-2/h4,6-16,18-37H,1,5,17H2,2-3H3;1-2H3/b18-7-,41-6+,49-35-;
InChIKeyRMHNYTKBUCTEET-ZOZZYOSESA-N
XLogP14.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.97
LogP ≤ 514.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-diphenylethenyl)phenyl]-3-[4-[(1Z,3E,4Z)-3-ethylidene-2-phenylhepta-1,4,6-trienyl]phenyl]-5-propylbenzene;ethane?
The IUPAC name of 1-[4-(2,2-diphenylethenyl)phenyl]-3-[4-[(1Z,3E,4Z)-3-ethylidene-2-phenylhepta-1,4,6-trienyl]phenyl]-5-propylbenzene;ethane (CID 144583790) is 1-[4-(2,2-diphenylethenyl)phenyl]-3-[4-[(1Z,3E,4Z)-3-ethylidene-2-phenylhepta-1,4,6-trienyl]phenyl]-5-propylbenzene;ethane.
What is the SMILES notation for 1-[4-(2,2-diphenylethenyl)phenyl]-3-[4-[(1Z,3E,4Z)-3-ethylidene-2-phenylhepta-1,4,6-trienyl]phenyl]-5-propylbenzene;ethane?
The canonical SMILES for 1-[4-(2,2-diphenylethenyl)phenyl]-3-[4-[(1Z,3E,4Z)-3-ethylidene-2-phenylhepta-1,4,6-trienyl]phenyl]-5-propylbenzene;ethane is C=C/C=C\C(=C/C)\C(=C\c1ccc(-c2cc(CCC)cc(-c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c2)cc1)c1ccccc1.CC.
What is the InChIKey of 1-[4-(2,2-diphenylethenyl)phenyl]-3-[4-[(1Z,3E,4Z)-3-ethylidene-2-phenylhepta-1,4,6-trienyl]phenyl]-5-propylbenzene;ethane?
The InChIKey is RMHNYTKBUCTEET-ZOZZYOSESA-N. The full InChI is InChI=1S/C50H44.C2H6/c1-4-7-18-41(6-3)49(44-19-11-8-12-20-44)35-38-25-29-42(30-26-38)47-33-40(17-5-2)34-48(37-47)43-31-27-39(28-32-43)36-50(45-21-13-9-14-22-45)46-23-15-10-16-24-46;1-2/h4,6-16,18-37H,1,5,17H2,2-3H3;1-2H3/b18-7-,41-6+,49-35-;.
What are the key properties of 1-[4-(2,2-diphenylethenyl)phenyl]-3-[4-[(1Z,3E,4Z)-3-ethylidene-2-phenylhepta-1,4,6-trienyl]phenyl]-5-propylbenzene;ethane?
1-[4-(2,2-diphenylethenyl)phenyl]-3-[4-[(1Z,3E,4Z)-3-ethylidene-2-phenylhepta-1,4,6-trienyl]phenyl]-5-propylbenzene;ethane has a molecular weight of 674.97 g/mol, XLogP of 14.82, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-diphenylethenyl)phenyl]-3-[4-[(1Z,3E,4Z)-3-ethylidene-2-phenylhepta-1,4,6-trienyl]phenyl]-5-propylbenzene;ethane is sourced from PubChem (CID 144583790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).