1,6-bis[4-[(E)-2-(4-butylphenyl)ethenyl]phenyl]pyrene;1-bromo-4-[(E)-2-(4-butylphenyl)ethenyl]benzene;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-1-yl]-1,3,2-dioxaborolane

C98H97B2BrO4 — CID 161202085

About 1,6-bis[4-[(E)-2-(4-butylphenyl)ethenyl]phenyl]pyrene;1-bromo-4-[(E)-2-(4-butylphenyl)ethenyl]benzene;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-1-yl]-1,3,2-dioxaborolane

1,6-bis[4-[(E)-2-(4-butylphenyl)ethenyl]phenyl]pyrene;1-bromo-4-[(E)-2-(4-butylphenyl)ethenyl]benzene;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-1-yl]-1,3,2-dioxaborolane (PubChem CID 161202085) has the molecular formula C98H97B2BrO4 and a molecular weight of 1440.38 g/mol. Its IUPAC name is 1,6-bis[4-[(E)-2-(4-butylphenyl)ethenyl]phenyl]pyrene;1-bromo-4-[(E)-2-(4-butylphenyl)ethenyl]benzene;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-1-yl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 1,6-bis[4-[(E)-2-(4-butylphenyl)ethenyl]phenyl]pyrene;1-bromo-4-[(E)-2-(4-butylphenyl)ethenyl]benzene;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-1-yl]-1,3,2-dioxaborolane
• PubChem CID: 161202085
• Molecular Formula: C98H97B2BrO4
• Molecular Weight: 1440.38 g/mol
• Exact Mass: 1438.68
• IUPAC Name: 1,6-bis[4-[(E)-2-(4-butylphenyl)ethenyl]phenyl]pyrene;1-bromo-4-[(E)-2-(4-butylphenyl)ethenyl]benzene;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-1-yl]-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2ccc3ccc4c(B5OC(C)(C)C(C)(C)O5)ccc5ccc2c3c54)OC1(C)C.CCCCc1ccc(/C=C/c2ccc(-c3ccc4ccc5c(-c6ccc(/C=C/c7ccc(CCCC)cc7)cc6)ccc6ccc3c4c65)cc2)cc1.CCCCc1ccc(/C=C/c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C52H46.C28H32B2O4.C18H19Br/c1-3-5-7-37-9-13-39(14-10-37)17-19-41-21-25-43(26-22-41)47-33-29-45-32-36-50-48(34-30-46-31-35-49(47)51(45)52(46)50)44-27-23-42(24-28-44)20-18-40-15-11-38(12-16-40)8-6-4-2;1-25(2)26(3,4)32-29(31-25)21-15-11-17-10-14-20-22(30-33-27(5,6)28(7,8)34-30)16-12-18-9-13-19(21)23(17)24(18)20;1-2-3-4-15-5-7-16(8-6-15)9-10-17-11-13-18(19)14-12-17/h9-36H,3-8H2,1-2H3;9-16H,1-8H3;5-14H,2-4H2,1H3/b19-17+,20-18+;;10-9+
• InChIKey: UVCOICIQZZMHDN-BAEYUDMESA-N
• XLogP: 26.09
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1440.38
LogP ≤ 5	26.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,6-bis[4-[(E)-2-(4-butylphenyl)ethenyl]phenyl]pyrene;1-bromo-4-[(E)-2-(4-butylphenyl)ethenyl]benzene;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-1-yl]-1,3,2-dioxaborolane?

The IUPAC name of 1,6-bis[4-[(E)-2-(4-butylphenyl)ethenyl]phenyl]pyrene;1-bromo-4-[(E)-2-(4-butylphenyl)ethenyl]benzene;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-1-yl]-1,3,2-dioxaborolane (CID 161202085) is 1,6-bis[4-[(E)-2-(4-butylphenyl)ethenyl]phenyl]pyrene;1-bromo-4-[(E)-2-(4-butylphenyl)ethenyl]benzene;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-1-yl]-1,3,2-dioxaborolane.

What is the SMILES notation for 1,6-bis[4-[(E)-2-(4-butylphenyl)ethenyl]phenyl]pyrene;1-bromo-4-[(E)-2-(4-butylphenyl)ethenyl]benzene;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-1-yl]-1,3,2-dioxaborolane?

The canonical SMILES for 1,6-bis[4-[(E)-2-(4-butylphenyl)ethenyl]phenyl]pyrene;1-bromo-4-[(E)-2-(4-butylphenyl)ethenyl]benzene;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-1-yl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc3ccc4c(B5OC(C)(C)C(C)(C)O5)ccc5ccc2c3c54)OC1(C)C.CCCCc1ccc(/C=C/c2ccc(-c3ccc4ccc5c(-c6ccc(/C=C/c7ccc(CCCC)cc7)cc6)ccc6ccc3c4c65)cc2)cc1.CCCCc1ccc(/C=C/c2ccc(Br)cc2)cc1.

What is the InChIKey of 1,6-bis[4-[(E)-2-(4-butylphenyl)ethenyl]phenyl]pyrene;1-bromo-4-[(E)-2-(4-butylphenyl)ethenyl]benzene;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-1-yl]-1,3,2-dioxaborolane?

The InChIKey is UVCOICIQZZMHDN-BAEYUDMESA-N. The full InChI is InChI=1S/C52H46.C28H32B2O4.C18H19Br/c1-3-5-7-37-9-13-39(14-10-37)17-19-41-21-25-43(26-22-41)47-33-29-45-32-36-50-48(34-30-46-31-35-49(47)51(45)52(46)50)44-27-23-42(24-28-44)20-18-40-15-11-38(12-16-40)8-6-4-2;1-25(2)26(3,4)32-29(31-25)21-15-11-17-10-14-20-22(30-33-27(5,6)28(7,8)34-30)16-12-18-9-13-19(21)23(17)24(18)20;1-2-3-4-15-5-7-16(8-6-15)9-10-17-11-13-18(19)14-12-17/h9-36H,3-8H2,1-2H3;9-16H,1-8H3;5-14H,2-4H2,1H3/b19-17+,20-18+;;10-9+.

What are the key properties of 1,6-bis[4-[(E)-2-(4-butylphenyl)ethenyl]phenyl]pyrene;1-bromo-4-[(E)-2-(4-butylphenyl)ethenyl]benzene;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-1-yl]-1,3,2-dioxaborolane?

1,6-bis[4-[(E)-2-(4-butylphenyl)ethenyl]phenyl]pyrene;1-bromo-4-[(E)-2-(4-butylphenyl)ethenyl]benzene;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-1-yl]-1,3,2-dioxaborolane has a molecular weight of 1440.38 g/mol, XLogP of 26.09, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,6-bis[4-[(E)-2-(4-butylphenyl)ethenyl]phenyl]pyrene;1-bromo-4-[(E)-2-(4-butylphenyl)ethenyl]benzene;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-1-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 161202085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).