1,4-bis(3,5-ditert-butylphenyl)-2,5-bis[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]pyrrolo[3,2-b]pyrrole

C64H60F6N2 — CID 132839412

IUPAC1,4-bis(3,5-ditert-butylphenyl)-2,5-bis[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]pyrrolo[3,2-b]pyrrole
SMILESCC(C)(C)c1cc(-n2c(-c3ccccc3C#Cc3ccc(C(F)(F)F)cc3)cc3c2cc(-c2ccccc2C#Cc2ccc(C(F)(F)F)cc2)n3-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C64H60F6N2/c1-59(2,3)47-33-48(60(4,5)6)36-51(35-47)71-55(53-19-15-13-17-43(53)27-21-41-23-29-45(30-24-41)63(65,66)67)39-58-57(71)40-56(72(58)52-37-49(61(7,8)9)34-50(38-52)62(10,11)12)54-20-16-14-18-44(54)28-22-42-25-31-46(32-26-42)64(68,69)70/h13-20,23-26,29-40H,1-12H3
InChIKeyNIOJNGTUUQJYEL-UHFFFAOYSA-N
MW971.19 g/mol
LogP17.78
Rot. Bonds4

About 1,4-bis(3,5-ditert-butylphenyl)-2,5-bis[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]pyrrolo[3,2-b]pyrrole

1,4-bis(3,5-ditert-butylphenyl)-2,5-bis[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]pyrrolo[3,2-b]pyrrole (PubChem CID 132839412) has the molecular formula C64H60F6N2 and a molecular weight of 971.19 g/mol. Its IUPAC name is 1,4-bis(3,5-ditert-butylphenyl)-2,5-bis[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]pyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name1,4-bis(3,5-ditert-butylphenyl)-2,5-bis[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]pyrrolo[3,2-b]pyrrole
PubChem CID132839412
Molecular FormulaC64H60F6N2
Molecular Weight971.19 g/mol
Exact Mass970.47
IUPAC Name1,4-bis(3,5-ditert-butylphenyl)-2,5-bis[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]pyrrolo[3,2-b]pyrrole
SMILESCC(C)(C)c1cc(-n2c(-c3ccccc3C#Cc3ccc(C(F)(F)F)cc3)cc3c2cc(-c2ccccc2C#Cc2ccc(C(F)(F)F)cc2)n3-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C64H60F6N2/c1-59(2,3)47-33-48(60(4,5)6)36-51(35-47)71-55(53-19-15-13-17-43(53)27-21-41-23-29-45(30-24-41)63(65,66)67)39-58-57(71)40-56(72(58)52-37-49(61(7,8)9)34-50(38-52)62(10,11)12)54-20-16-14-18-44(54)28-22-42-25-31-46(32-26-42)64(68,69)70/h13-20,23-26,29-40H,1-12H3
InChIKeyNIOJNGTUUQJYEL-UHFFFAOYSA-N
XLogP17.78
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.19
LogP ≤ 517.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole
CID 53329005
1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970
9-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]carbazole
CID 141209126
1-[2-(4-methylphenyl)ethynyl]-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene
CID 59146812
9-[4-(trifluoromethyl)phenyl]-3,6-ditritylcarbazole
CID 58479630
2-[2-(4-tert-butylphenyl)ethynyl]benzonitrile
CID 156693057
1-(methoxymethoxy)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene
CID 162539487
1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(3,5-dibromophenyl)phenyl]pyrrolo[3,2-b]pyrrole
CID 132546601
1-(trifluoromethyl)-4-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]benzene
CID 143875518
[9-[3,5-bis(trifluoromethyl)phenyl]-6-triphenylsilylcarbazol-3-yl]-triphenylsilane;4-[3,6-bis(triphenylsilyl)carbazol-9-yl]benzonitrile;triphenyl-[9-[3-(trifluoromethyl)phenyl]-6-triphenylsilylcarbazol-3-yl]silane;triphenyl-[9-[4-(trifluoromethyl)phenyl]-6-triphenylsilylcarbazol-3-yl]silane
CID 159403296
9-[4-[2-[3-[2-(4-carbazol-9-ylphenyl)ethynyl]azulen-1-yl]ethynyl]phenyl]carbazole
CID 101423276
1-(2-phenylethynyl)-2-[2-[2-[2-[2-(2-phenylethynyl)phenyl]phenyl]ethynyl]phenyl]benzene
CID 134956691

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(3,5-ditert-butylphenyl)-2,5-bis[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]pyrrolo[3,2-b]pyrrole?
The IUPAC name of 1,4-bis(3,5-ditert-butylphenyl)-2,5-bis[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]pyrrolo[3,2-b]pyrrole (CID 132839412) is 1,4-bis(3,5-ditert-butylphenyl)-2,5-bis[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]pyrrolo[3,2-b]pyrrole.
What is the SMILES notation for 1,4-bis(3,5-ditert-butylphenyl)-2,5-bis[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]pyrrolo[3,2-b]pyrrole?
The canonical SMILES for 1,4-bis(3,5-ditert-butylphenyl)-2,5-bis[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]pyrrolo[3,2-b]pyrrole is CC(C)(C)c1cc(-n2c(-c3ccccc3C#Cc3ccc(C(F)(F)F)cc3)cc3c2cc(-c2ccccc2C#Cc2ccc(C(F)(F)F)cc2)n3-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 1,4-bis(3,5-ditert-butylphenyl)-2,5-bis[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]pyrrolo[3,2-b]pyrrole?
The InChIKey is NIOJNGTUUQJYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H60F6N2/c1-59(2,3)47-33-48(60(4,5)6)36-51(35-47)71-55(53-19-15-13-17-43(53)27-21-41-23-29-45(30-24-41)63(65,66)67)39-58-57(71)40-56(72(58)52-37-49(61(7,8)9)34-50(38-52)62(10,11)12)54-20-16-14-18-44(54)28-22-42-25-31-46(32-26-42)64(68,69)70/h13-20,23-26,29-40H,1-12H3.
What are the key properties of 1,4-bis(3,5-ditert-butylphenyl)-2,5-bis[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]pyrrolo[3,2-b]pyrrole?
1,4-bis(3,5-ditert-butylphenyl)-2,5-bis[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]pyrrolo[3,2-b]pyrrole has a molecular weight of 971.19 g/mol, XLogP of 17.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(3,5-ditert-butylphenyl)-2,5-bis[2-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]pyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 132839412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).