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

C101H85BrN6 — CID 102217683

IUPAC3-[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]-8-[2-[2,3,5,6-tetramethyl-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline
SMILESCc1cc(C)c(-c2ccc3ccc4cc(C#Cc5c(C)c(C)c(C#Cc6cc7ccc8cc(C#Cc9c(C)c(C)c(C#Cc%10cnc%11c(ccc%12cccnc%12%11)c%10)c(C)c9C)c(-c9c(C)cc(C)cc9C)nc8c7nc6-c6c(C)cc(C)cc6C)c(C)c5C)c(-c5c(C)c(C)c(Br)c(C)c5C)nc4c3n2)c(C)c1
InChIInChI=1S/C101H85BrN6/c1-52-41-55(4)88(56(5)42-52)87-39-34-75-26-28-80-50-79(95(108-99(80)98(75)105-87)91-69(18)71(20)92(102)72(21)70(91)19)33-38-86-67(16)65(14)85(66(15)68(86)17)37-32-78-49-82-30-29-81-48-77(93(89-57(6)43-53(2)44-58(89)7)106-100(81)101(82)107-94(78)90-59(8)45-54(3)46-60(90)9)31-36-84-63(12)61(10)83(62(11)64(84)13)35-24-73-47-76-27-25-74-23-22-40-103-96(74)97(76)104-51-73/h22-23,25-30,34,39-51H,1-21H3
InChIKeyYPHOGOJHKLIVMW-UHFFFAOYSA-N
MW1462.74 g/mol
LogP24.48
Rot. Bonds4

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

3-[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]-8-[2-[2,3,5,6-tetramethyl-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline (PubChem CID 102217683) has the molecular formula C101H85BrN6 and a molecular weight of 1462.74 g/mol. Its IUPAC name is 3-[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]-8-[2-[2,3,5,6-tetramethyl-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name3-[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]-8-[2-[2,3,5,6-tetramethyl-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline
PubChem CID102217683
Molecular FormulaC101H85BrN6
Molecular Weight1462.74 g/mol
Exact Mass1460.60
IUPAC Name3-[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]-8-[2-[2,3,5,6-tetramethyl-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline
SMILESCc1cc(C)c(-c2ccc3ccc4cc(C#Cc5c(C)c(C)c(C#Cc6cc7ccc8cc(C#Cc9c(C)c(C)c(C#Cc%10cnc%11c(ccc%12cccnc%12%11)c%10)c(C)c9C)c(-c9c(C)cc(C)cc9C)nc8c7nc6-c6c(C)cc(C)cc6C)c(C)c5C)c(-c5c(C)c(C)c(Br)c(C)c5C)nc4c3n2)c(C)c1
InChIInChI=1S/C101H85BrN6/c1-52-41-55(4)88(56(5)42-52)87-39-34-75-26-28-80-50-79(95(108-99(80)98(75)105-87)91-69(18)71(20)92(102)72(21)70(91)19)33-38-86-67(16)65(14)85(66(15)68(86)17)37-32-78-49-82-30-29-81-48-77(93(89-57(6)43-53(2)44-58(89)7)106-100(81)101(82)107-94(78)90-59(8)45-54(3)46-60(90)9)31-36-84-63(12)61(10)83(62(11)64(84)13)35-24-73-47-76-27-25-74-23-22-40-103-96(74)97(76)104-51-73/h22-23,25-30,34,39-51H,1-21H3
InChIKeyYPHOGOJHKLIVMW-UHFFFAOYSA-N
XLogP24.48
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001462.74
LogP ≤ 524.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[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]-8-[2-[2,3,5,6-tetramethyl-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline with MolForge

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Related Compounds

Dichlororuthenium--4,7-diphenyl-1,10-phenanthroline (1/3)
CID 11980975
tris(4,7-diphenyl-1,10-phenanthroline)-rhodium (III)
CID 11979749
Tris(4,7-diphenyl-1,10-phenanthroline)ruthenium (II)
CID 11979786
Tris(diphenylphenanthroline)cobalt(III)
CID 11979785
2,2':9',2''-Ter(1,10-phenanthroline)
CID 12164279
Ru(ddp)
CID 15787787
4,7-Bis(4-bromophenyl)-1,10-phenanthroline
CID 18759610
5-[4-(1,10-Phenanthrolin-5-yl)phenyl]-1,10-phenanthroline
CID 102191848
2-[3-Fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 118445515
2,9-Bis[3-fluoro-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 118445523
9-Fluoro-5-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline
CID 137472727
9-Fluoro-5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline
CID 137472728

Frequently Asked Questions

What is the IUPAC name of 3-[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]-8-[2-[2,3,5,6-tetramethyl-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline?
The IUPAC name of 3-[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]-8-[2-[2,3,5,6-tetramethyl-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline (CID 102217683) is 3-[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]-8-[2-[2,3,5,6-tetramethyl-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 3-[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]-8-[2-[2,3,5,6-tetramethyl-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline?
The canonical SMILES for 3-[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]-8-[2-[2,3,5,6-tetramethyl-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline is Cc1cc(C)c(-c2ccc3ccc4cc(C#Cc5c(C)c(C)c(C#Cc6cc7ccc8cc(C#Cc9c(C)c(C)c(C#Cc%10cnc%11c(ccc%12cccnc%12%11)c%10)c(C)c9C)c(-c9c(C)cc(C)cc9C)nc8c7nc6-c6c(C)cc(C)cc6C)c(C)c5C)c(-c5c(C)c(C)c(Br)c(C)c5C)nc4c3n2)c(C)c1.
What is the InChIKey of 3-[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]-8-[2-[2,3,5,6-tetramethyl-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline?
The InChIKey is YPHOGOJHKLIVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H85BrN6/c1-52-41-55(4)88(56(5)42-52)87-39-34-75-26-28-80-50-79(95(108-99(80)98(75)105-87)91-69(18)71(20)92(102)72(21)70(91)19)33-38-86-67(16)65(14)85(66(15)68(86)17)37-32-78-49-82-30-29-81-48-77(93(89-57(6)43-53(2)44-58(89)7)106-100(81)101(82)107-94(78)90-59(8)45-54(3)46-60(90)9)31-36-84-63(12)61(10)83(62(11)64(84)13)35-24-73-47-76-27-25-74-23-22-40-103-96(74)97(76)104-51-73/h22-23,25-30,34,39-51H,1-21H3.
What are the key properties of 3-[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]-8-[2-[2,3,5,6-tetramethyl-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline?
3-[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]-8-[2-[2,3,5,6-tetramethyl-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline has a molecular weight of 1462.74 g/mol, XLogP of 24.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]-8-[2-[2,3,5,6-tetramethyl-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 102217683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).