2-(4-bromo-2,3,5,6-tetramethylphenyl)-3-[2-[4-[2-[8-[2-[4-[2-[2-(4-bromo-2,3,5,6-tetramethylphenyl)-9-(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline

C102H86Br2N6 — CID 102217685

About 2-(4-bromo-2,3,5,6-tetramethylphenyl)-3-[2-[4-[2-[8-[2-[4-[2-[2-(4-bromo-2,3,5,6-tetramethylphenyl)-9-(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline

2-(4-bromo-2,3,5,6-tetramethylphenyl)-3-[2-[4-[2-[8-[2-[4-[2-[2-(4-bromo-2,3,5,6-tetramethylphenyl)-9-(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline (PubChem CID 102217685) has the molecular formula C102H86Br2N6 and a molecular weight of 1555.66 g/mol. Its IUPAC name is 2-(4-bromo-2,3,5,6-tetramethylphenyl)-3-[2-[4-[2-[8-[2-[4-[2-[2-(4-bromo-2,3,5,6-tetramethylphenyl)-9-(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-(4-bromo-2,3,5,6-tetramethylphenyl)-3-[2-[4-[2-[8-[2-[4-[2-[2-(4-bromo-2,3,5,6-tetramethylphenyl)-9-(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline
• PubChem CID: 102217685
• Molecular Formula: C102H86Br2N6
• Molecular Weight: 1555.66 g/mol
• Exact Mass: 1552.53
• IUPAC Name: 2-(4-bromo-2,3,5,6-tetramethylphenyl)-3-[2-[4-[2-[8-[2-[4-[2-[2-(4-bromo-2,3,5,6-tetramethylphenyl)-9-(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline
• SMILES: Cc1cc(C)c(-c2ccc3ccc4cc(C#Cc5c(C)c(C)c(C#Cc6cnc7c(ccc8cc(C#Cc9c(C)c(C)c(C#Cc%10cc%11ccc%12ccc(-c%13c(C)cc(C)cc%13C)nc%12c%11nc%10-c%10c(C)c(C)c(Br)c(C)c%10C)c(C)c9C)cnc87)c6)c(C)c5C)c(-c5c(C)c(C)c(Br)c(C)c5C)nc4c3n2)c(C)c1
• InChI: InChI=1S/C102H86Br2N6/c1-51-41-53(3)89(54(4)42-51)87-39-33-75-25-27-81-47-79(95(109-101(81)99(75)107-87)91-65(15)69(19)93(103)70(20)66(91)16)31-37-85-61(11)57(7)83(58(8)62(85)12)35-23-73-45-77-29-30-78-46-74(50-106-98(78)97(77)105-49-73)24-36-84-59(9)63(13)86(64(14)60(84)10)38-32-80-48-82-28-26-76-34-40-88(90-55(5)43-52(2)44-56(90)6)108-100(76)102(82)110-96(80)92-67(17)71(21)94(104)72(22)68(92)18/h25-30,33-34,39-50H,1-22H3
• InChIKey: NURSCMQCCGAVAF-UHFFFAOYSA-N
• XLogP: 25.55
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1555.66
LogP ≤ 5	25.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,3,5,6-tetramethylphenyl)-3-[2-[4-[2-[8-[2-[4-[2-[2-(4-bromo-2,3,5,6-tetramethylphenyl)-9-(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline?

The IUPAC name of 2-(4-bromo-2,3,5,6-tetramethylphenyl)-3-[2-[4-[2-[8-[2-[4-[2-[2-(4-bromo-2,3,5,6-tetramethylphenyl)-9-(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline (CID 102217685) is 2-(4-bromo-2,3,5,6-tetramethylphenyl)-3-[2-[4-[2-[8-[2-[4-[2-[2-(4-bromo-2,3,5,6-tetramethylphenyl)-9-(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline.

What is the SMILES notation for 2-(4-bromo-2,3,5,6-tetramethylphenyl)-3-[2-[4-[2-[8-[2-[4-[2-[2-(4-bromo-2,3,5,6-tetramethylphenyl)-9-(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline?

The canonical SMILES for 2-(4-bromo-2,3,5,6-tetramethylphenyl)-3-[2-[4-[2-[8-[2-[4-[2-[2-(4-bromo-2,3,5,6-tetramethylphenyl)-9-(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline is Cc1cc(C)c(-c2ccc3ccc4cc(C#Cc5c(C)c(C)c(C#Cc6cnc7c(ccc8cc(C#Cc9c(C)c(C)c(C#Cc%10cc%11ccc%12ccc(-c%13c(C)cc(C)cc%13C)nc%12c%11nc%10-c%10c(C)c(C)c(Br)c(C)c%10C)c(C)c9C)cnc87)c6)c(C)c5C)c(-c5c(C)c(C)c(Br)c(C)c5C)nc4c3n2)c(C)c1.

What is the InChIKey of 2-(4-bromo-2,3,5,6-tetramethylphenyl)-3-[2-[4-[2-[8-[2-[4-[2-[2-(4-bromo-2,3,5,6-tetramethylphenyl)-9-(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline?

The InChIKey is NURSCMQCCGAVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H86Br2N6/c1-51-41-53(3)89(54(4)42-51)87-39-33-75-25-27-81-47-79(95(109-101(81)99(75)107-87)91-65(15)69(19)93(103)70(20)66(91)16)31-37-85-61(11)57(7)83(58(8)62(85)12)35-23-73-45-77-29-30-78-46-74(50-106-98(78)97(77)105-49-73)24-36-84-59(9)63(13)86(64(14)60(84)10)38-32-80-48-82-28-26-76-34-40-88(90-55(5)43-52(2)44-56(90)6)108-100(76)102(82)110-96(80)92-67(17)71(21)94(104)72(22)68(92)18/h25-30,33-34,39-50H,1-22H3.

What are the key properties of 2-(4-bromo-2,3,5,6-tetramethylphenyl)-3-[2-[4-[2-[8-[2-[4-[2-[2-(4-bromo-2,3,5,6-tetramethylphenyl)-9-(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline?

2-(4-bromo-2,3,5,6-tetramethylphenyl)-3-[2-[4-[2-[8-[2-[4-[2-[2-(4-bromo-2,3,5,6-tetramethylphenyl)-9-(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline has a molecular weight of 1555.66 g/mol, XLogP of 25.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromo-2,3,5,6-tetramethylphenyl)-3-[2-[4-[2-[8-[2-[4-[2-[2-(4-bromo-2,3,5,6-tetramethylphenyl)-9-(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-1,10-phenanthrolin-3-yl]ethynyl]-2,3,5,6-tetramethylphenyl]ethynyl]-9-(2,4,6-trimethylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 102217685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).