1-(amino-butan-2-yl-fluoro-λ4-sulfanyl)-2-methyl-4-phenyl-3-[(3E)-2,3,5-trimethylhexa-3,5-dien-2-yl]benzene;5,5,6-trimethylbenzo[7]annulene

C40H52FNS — CID 144827646

About 1-(amino-butan-2-yl-fluoro-λ4-sulfanyl)-2-methyl-4-phenyl-3-[(3E)-2,3,5-trimethylhexa-3,5-dien-2-yl]benzene;5,5,6-trimethylbenzo[7]annulene

1-(amino-butan-2-yl-fluoro-λ4-sulfanyl)-2-methyl-4-phenyl-3-[(3E)-2,3,5-trimethylhexa-3,5-dien-2-yl]benzene;5,5,6-trimethylbenzo[7]annulene (PubChem CID 144827646) has the molecular formula C40H52FNS and a molecular weight of 597.93 g/mol. Its IUPAC name is 1-(amino-butan-2-yl-fluoro-λ4-sulfanyl)-2-methyl-4-phenyl-3-[(3E)-2,3,5-trimethylhexa-3,5-dien-2-yl]benzene;5,5,6-trimethylbenzo[7]annulene.

Molecular Properties

• Compound Name: 1-(amino-butan-2-yl-fluoro-λ4-sulfanyl)-2-methyl-4-phenyl-3-[(3E)-2,3,5-trimethylhexa-3,5-dien-2-yl]benzene;5,5,6-trimethylbenzo[7]annulene
• PubChem CID: 144827646
• Molecular Formula: C40H52FNS
• Molecular Weight: 597.93 g/mol
• Exact Mass: 597.38
• IUPAC Name: 1-(amino-butan-2-yl-fluoro-λ4-sulfanyl)-2-methyl-4-phenyl-3-[(3E)-2,3,5-trimethylhexa-3,5-dien-2-yl]benzene;5,5,6-trimethylbenzo[7]annulene
• SMILES: C=C(C)/C=C(\C)C(C)(C)c1c(-c2ccccc2)ccc(S(N)(F)C(C)CC)c1C.CC1=CC=Cc2ccccc2C1(C)C
• InChI: InChI=1S/C26H36FNS.C14H16/c1-9-20(5)29(27,28)24-16-15-23(22-13-11-10-12-14-22)25(21(24)6)26(7,8)19(4)17-18(2)3;1-11-7-6-9-12-8-4-5-10-13(12)14(11,2)3/h10-17,20H,2,9,28H2,1,3-8H3;4-10H,1-3H3/b19-17+
• InChIKey: LSWFZNBILVYFLH-ZJSKVYKZSA-N
• XLogP: 12.12
• TPSA: 26.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.93
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(amino-butan-2-yl-fluoro-λ4-sulfanyl)-2-methyl-4-phenyl-3-[(3E)-2,3,5-trimethylhexa-3,5-dien-2-yl]benzene;5,5,6-trimethylbenzo[7]annulene?

The IUPAC name of 1-(amino-butan-2-yl-fluoro-λ4-sulfanyl)-2-methyl-4-phenyl-3-[(3E)-2,3,5-trimethylhexa-3,5-dien-2-yl]benzene;5,5,6-trimethylbenzo[7]annulene (CID 144827646) is 1-(amino-butan-2-yl-fluoro-λ4-sulfanyl)-2-methyl-4-phenyl-3-[(3E)-2,3,5-trimethylhexa-3,5-dien-2-yl]benzene;5,5,6-trimethylbenzo[7]annulene.

What is the SMILES notation for 1-(amino-butan-2-yl-fluoro-λ4-sulfanyl)-2-methyl-4-phenyl-3-[(3E)-2,3,5-trimethylhexa-3,5-dien-2-yl]benzene;5,5,6-trimethylbenzo[7]annulene?

The canonical SMILES for 1-(amino-butan-2-yl-fluoro-λ4-sulfanyl)-2-methyl-4-phenyl-3-[(3E)-2,3,5-trimethylhexa-3,5-dien-2-yl]benzene;5,5,6-trimethylbenzo[7]annulene is C=C(C)/C=C(\C)C(C)(C)c1c(-c2ccccc2)ccc(S(N)(F)C(C)CC)c1C.CC1=CC=Cc2ccccc2C1(C)C.

What is the InChIKey of 1-(amino-butan-2-yl-fluoro-λ4-sulfanyl)-2-methyl-4-phenyl-3-[(3E)-2,3,5-trimethylhexa-3,5-dien-2-yl]benzene;5,5,6-trimethylbenzo[7]annulene?

The InChIKey is LSWFZNBILVYFLH-ZJSKVYKZSA-N. The full InChI is InChI=1S/C26H36FNS.C14H16/c1-9-20(5)29(27,28)24-16-15-23(22-13-11-10-12-14-22)25(21(24)6)26(7,8)19(4)17-18(2)3;1-11-7-6-9-12-8-4-5-10-13(12)14(11,2)3/h10-17,20H,2,9,28H2,1,3-8H3;4-10H,1-3H3/b19-17+;.

What are the key properties of 1-(amino-butan-2-yl-fluoro-λ4-sulfanyl)-2-methyl-4-phenyl-3-[(3E)-2,3,5-trimethylhexa-3,5-dien-2-yl]benzene;5,5,6-trimethylbenzo[7]annulene?

1-(amino-butan-2-yl-fluoro-λ4-sulfanyl)-2-methyl-4-phenyl-3-[(3E)-2,3,5-trimethylhexa-3,5-dien-2-yl]benzene;5,5,6-trimethylbenzo[7]annulene has a molecular weight of 597.93 g/mol, XLogP of 12.12, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(amino-butan-2-yl-fluoro-λ4-sulfanyl)-2-methyl-4-phenyl-3-[(3E)-2,3,5-trimethylhexa-3,5-dien-2-yl]benzene;5,5,6-trimethylbenzo[7]annulene is sourced from PubChem (CID 144827646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).