(E)-1-[4,5-bis(2,5-dimethylthiophen-3-yl)thiophen-2-yl]-3-difluoroboranyloxy-3-(3,4,5-trihexadecoxyphenyl)prop-2-en-1-one

C73H117BF2O5S3 — CID 177434756

About (E)-1-[4,5-bis(2,5-dimethylthiophen-3-yl)thiophen-2-yl]-3-difluoroboranyloxy-3-(3,4,5-trihexadecoxyphenyl)prop-2-en-1-one

(E)-1-[4,5-bis(2,5-dimethylthiophen-3-yl)thiophen-2-yl]-3-difluoroboranyloxy-3-(3,4,5-trihexadecoxyphenyl)prop-2-en-1-one (PubChem CID 177434756) has the molecular formula C73H117BF2O5S3 and a molecular weight of 1219.74 g/mol. Its IUPAC name is (E)-1-[4,5-bis(2,5-dimethylthiophen-3-yl)thiophen-2-yl]-3-difluoroboranyloxy-3-(3,4,5-trihexadecoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4,5-bis(2,5-dimethylthiophen-3-yl)thiophen-2-yl]-3-difluoroboranyloxy-3-(3,4,5-trihexadecoxyphenyl)prop-2-en-1-one
• PubChem CID: 177434756
• Molecular Formula: C73H117BF2O5S3
• Molecular Weight: 1219.74 g/mol
• Exact Mass: 1218.81
• IUPAC Name: (E)-1-[4,5-bis(2,5-dimethylthiophen-3-yl)thiophen-2-yl]-3-difluoroboranyloxy-3-(3,4,5-trihexadecoxyphenyl)prop-2-en-1-one
• SMILES: CCCCCCCCCCCCCCCCOc1cc(/C(=C\C(=O)c2cc(-c3cc(C)sc3C)c(-c3cc(C)sc3C)s2)OB(F)F)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C73H117BF2O5S3/c1-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-78-69-55-63(68(81-74(75)76)58-67(77)71-57-66(64-53-59(4)82-61(64)6)73(84-71)65-54-60(5)83-62(65)7)56-70(79-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-2)72(69)80-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-3/h53-58H,8-52H2,1-7H3/b68-58+
• InChIKey: IRSOXCFEXDUEAH-HBFJNEFASA-N
• XLogP: 26.18
• TPSA: 53.99 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 55
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1219.74
LogP ≤ 5	26.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4,5-bis(2,5-dimethylthiophen-3-yl)thiophen-2-yl]-3-difluoroboranyloxy-3-(3,4,5-trihexadecoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[4,5-bis(2,5-dimethylthiophen-3-yl)thiophen-2-yl]-3-difluoroboranyloxy-3-(3,4,5-trihexadecoxyphenyl)prop-2-en-1-one (CID 177434756) is (E)-1-[4,5-bis(2,5-dimethylthiophen-3-yl)thiophen-2-yl]-3-difluoroboranyloxy-3-(3,4,5-trihexadecoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4,5-bis(2,5-dimethylthiophen-3-yl)thiophen-2-yl]-3-difluoroboranyloxy-3-(3,4,5-trihexadecoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[4,5-bis(2,5-dimethylthiophen-3-yl)thiophen-2-yl]-3-difluoroboranyloxy-3-(3,4,5-trihexadecoxyphenyl)prop-2-en-1-one is CCCCCCCCCCCCCCCCOc1cc(/C(=C\C(=O)c2cc(-c3cc(C)sc3C)c(-c3cc(C)sc3C)s2)OB(F)F)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC.

What is the InChIKey of (E)-1-[4,5-bis(2,5-dimethylthiophen-3-yl)thiophen-2-yl]-3-difluoroboranyloxy-3-(3,4,5-trihexadecoxyphenyl)prop-2-en-1-one?

The InChIKey is IRSOXCFEXDUEAH-HBFJNEFASA-N. The full InChI is InChI=1S/C73H117BF2O5S3/c1-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-78-69-55-63(68(81-74(75)76)58-67(77)71-57-66(64-53-59(4)82-61(64)6)73(84-71)65-54-60(5)83-62(65)7)56-70(79-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-2)72(69)80-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-3/h53-58H,8-52H2,1-7H3/b68-58+.

What are the key properties of (E)-1-[4,5-bis(2,5-dimethylthiophen-3-yl)thiophen-2-yl]-3-difluoroboranyloxy-3-(3,4,5-trihexadecoxyphenyl)prop-2-en-1-one?

(E)-1-[4,5-bis(2,5-dimethylthiophen-3-yl)thiophen-2-yl]-3-difluoroboranyloxy-3-(3,4,5-trihexadecoxyphenyl)prop-2-en-1-one has a molecular weight of 1219.74 g/mol, XLogP of 26.18, 55 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4,5-bis(2,5-dimethylthiophen-3-yl)thiophen-2-yl]-3-difluoroboranyloxy-3-(3,4,5-trihexadecoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 177434756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).