2,6-bis[4-[2-[4-[2-[4-[2-[2,5-dihexyl-4-[2-[4-isocyano-3,5-di(propan-2-yl)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C184H234N4O4 — CID 102322641

IUPAC2,6-bis[4-[2-[4-[2-[4-[2-[2,5-dihexyl-4-[2-[4-isocyano-3,5-di(propan-2-yl)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILES[C-]#[N+]c1c(C(C)C)cc(C#Cc2cc(CCCCCC)c(C#Cc3cc(CCCCCC)c(C#Cc4cc(CCCCCC)c(C#Cc5cc(C(C)C)c(-n6c(=O)c7cc8c(=O)n(-c9c(C(C)C)cc(C#Cc%10c(CCCCCC)cc(C#Cc%11cc(CCCCCC)c(C#Cc%12cc(CCCCCC)c(C#Cc%13cc(C(C)C)c([N+]#[C-])c(C(C)C)c%13)cc%12CCCCCC)cc%11CCCCCC)cc%10CCCCCC)cc9C(C)C)c(=O)c8cc7c6=O)c(C(C)C)c5)c(CCCCCC)c4)cc3CCCCCC)cc2CCCCCC)cc1C(C)C
InChIInChI=1S/C184H234N4O4/c1-31-43-55-67-79-143-123-155(101-103-157-125-145(81-69-57-45-33-3)153(121-149(157)85-73-61-49-37-7)99-93-139-111-165(129(13)14)177(185-29)166(112-139)130(15)16)147(83-71-59-47-35-5)119-151(143)97-91-137-107-159(87-75-63-51-39-9)163(160(108-137)88-76-64-52-40-10)105-95-141-115-169(133(21)22)179(170(116-141)134(23)24)187-181(189)173-127-175-176(128-174(173)182(187)190)184(192)188(183(175)191)180-171(135(25)26)117-142(118-172(180)136(27)28)96-106-164-161(89-77-65-53-41-11)109-138(110-162(164)90-78-66-54-42-12)92-98-152-120-148(84-72-60-48-36-6)156(124-144(152)80-68-56-44-32-2)102-104-158-126-146(82-70-58-46-34-4)154(122-150(158)86-74-62-50-38-8)100-94-140-113-167(131(17)18)178(186-30)168(114-140)132(19)20/h107-136H,31-90H2,1-28H3
InChIKeyZSHPJOIEQKNZGV-UHFFFAOYSA-N
MW2565.92 g/mol
LogP48.65
Rot. Bonds70

About 2,6-bis[4-[2-[4-[2-[4-[2-[2,5-dihexyl-4-[2-[4-isocyano-3,5-di(propan-2-yl)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2,6-bis[4-[2-[4-[2-[4-[2-[2,5-dihexyl-4-[2-[4-isocyano-3,5-di(propan-2-yl)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 102322641) has the molecular formula C184H234N4O4 and a molecular weight of 2565.92 g/mol. Its IUPAC name is 2,6-bis[4-[2-[4-[2-[4-[2-[2,5-dihexyl-4-[2-[4-isocyano-3,5-di(propan-2-yl)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis[4-[2-[4-[2-[4-[2-[2,5-dihexyl-4-[2-[4-isocyano-3,5-di(propan-2-yl)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID102322641
Molecular FormulaC184H234N4O4
Molecular Weight2565.92 g/mol
Exact Mass2563.82
IUPAC Name2,6-bis[4-[2-[4-[2-[4-[2-[2,5-dihexyl-4-[2-[4-isocyano-3,5-di(propan-2-yl)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILES[C-]#[N+]c1c(C(C)C)cc(C#Cc2cc(CCCCCC)c(C#Cc3cc(CCCCCC)c(C#Cc4cc(CCCCCC)c(C#Cc5cc(C(C)C)c(-n6c(=O)c7cc8c(=O)n(-c9c(C(C)C)cc(C#Cc%10c(CCCCCC)cc(C#Cc%11cc(CCCCCC)c(C#Cc%12cc(CCCCCC)c(C#Cc%13cc(C(C)C)c([N+]#[C-])c(C(C)C)c%13)cc%12CCCCCC)cc%11CCCCCC)cc%10CCCCCC)cc9C(C)C)c(=O)c8cc7c6=O)c(C(C)C)c5)c(CCCCCC)c4)cc3CCCCCC)cc2CCCCCC)cc1C(C)C
InChIInChI=1S/C184H234N4O4/c1-31-43-55-67-79-143-123-155(101-103-157-125-145(81-69-57-45-33-3)153(121-149(157)85-73-61-49-37-7)99-93-139-111-165(129(13)14)177(185-29)166(112-139)130(15)16)147(83-71-59-47-35-5)119-151(143)97-91-137-107-159(87-75-63-51-39-9)163(160(108-137)88-76-64-52-40-10)105-95-141-115-169(133(21)22)179(170(116-141)134(23)24)187-181(189)173-127-175-176(128-174(173)182(187)190)184(192)188(183(175)191)180-171(135(25)26)117-142(118-172(180)136(27)28)96-106-164-161(89-77-65-53-41-11)109-138(110-162(164)90-78-66-54-42-12)92-98-152-120-148(84-72-60-48-36-6)156(124-144(152)80-68-56-44-32-2)102-104-158-126-146(82-70-58-46-34-4)154(122-150(158)86-74-62-50-38-8)100-94-140-113-167(131(17)18)178(186-30)168(114-140)132(19)20/h107-136H,31-90H2,1-28H3
InChIKeyZSHPJOIEQKNZGV-UHFFFAOYSA-N
XLogP48.65
TPSA86.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds70
Heavy Atoms192
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002565.92
LogP ≤ 548.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,6-bis[4-[2-[4-[2-[4-[2-[2,5-dihexyl-4-[2-[4-isocyano-3,5-di(propan-2-yl)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone with MolForge

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Related Compounds

N-[4-[2-[4-[2-[4-formamido-3,5-di(propan-2-yl)phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]formamide
CID 102322652
1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene
CID 101400552
[4-[2-[2,5-dihexyl-4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-bromopropanoate
CID 102379828
2,6-bis(2,6-dibromo-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 118326331
1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene
CID 101365692
1-hexyl-2,3-bis(2-phenylethynyl)benzene
CID 101034716
2,6-bis(2,6-diacetyl-4-decylphenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 118330625
3-[2,5-dihexyl-4-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol
CID 10546083
7,17-dioctyl-2-[2-tri(propan-2-yl)silylethynyl]-12-[2-[2-[2-[10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl]phenyl]ethynyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone
CID 177390106
3-[4-[2-[4-[2-[4-[2-[4-[4-[4-[2-[4-[2-[4-[2-[2,5-dihexyl-4-(3-hydroxyprop-1-ynyl)phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]buta-1,3-diynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol
CID 10510791
3-[4-[2-[4-[2-[4-[2-[4-[2-(2,5-dihexyl-4-iodophenyl)ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,5-dihexylphenyl]prop-2-yn-1-ol
CID 10844153
1-hexyl-3-phenyl-2-(2-phenylethynyl)benzene
CID 101034679

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4-[2-[4-[2-[4-[2-[2,5-dihexyl-4-[2-[4-isocyano-3,5-di(propan-2-yl)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis[4-[2-[4-[2-[4-[2-[2,5-dihexyl-4-[2-[4-isocyano-3,5-di(propan-2-yl)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 102322641) is 2,6-bis[4-[2-[4-[2-[4-[2-[2,5-dihexyl-4-[2-[4-isocyano-3,5-di(propan-2-yl)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis[4-[2-[4-[2-[4-[2-[2,5-dihexyl-4-[2-[4-isocyano-3,5-di(propan-2-yl)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis[4-[2-[4-[2-[4-[2-[2,5-dihexyl-4-[2-[4-isocyano-3,5-di(propan-2-yl)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is [C-]#[N+]c1c(C(C)C)cc(C#Cc2cc(CCCCCC)c(C#Cc3cc(CCCCCC)c(C#Cc4cc(CCCCCC)c(C#Cc5cc(C(C)C)c(-n6c(=O)c7cc8c(=O)n(-c9c(C(C)C)cc(C#Cc%10c(CCCCCC)cc(C#Cc%11cc(CCCCCC)c(C#Cc%12cc(CCCCCC)c(C#Cc%13cc(C(C)C)c([N+]#[C-])c(C(C)C)c%13)cc%12CCCCCC)cc%11CCCCCC)cc%10CCCCCC)cc9C(C)C)c(=O)c8cc7c6=O)c(C(C)C)c5)c(CCCCCC)c4)cc3CCCCCC)cc2CCCCCC)cc1C(C)C.
What is the InChIKey of 2,6-bis[4-[2-[4-[2-[4-[2-[2,5-dihexyl-4-[2-[4-isocyano-3,5-di(propan-2-yl)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is ZSHPJOIEQKNZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C184H234N4O4/c1-31-43-55-67-79-143-123-155(101-103-157-125-145(81-69-57-45-33-3)153(121-149(157)85-73-61-49-37-7)99-93-139-111-165(129(13)14)177(185-29)166(112-139)130(15)16)147(83-71-59-47-35-5)119-151(143)97-91-137-107-159(87-75-63-51-39-9)163(160(108-137)88-76-64-52-40-10)105-95-141-115-169(133(21)22)179(170(116-141)134(23)24)187-181(189)173-127-175-176(128-174(173)182(187)190)184(192)188(183(175)191)180-171(135(25)26)117-142(118-172(180)136(27)28)96-106-164-161(89-77-65-53-41-11)109-138(110-162(164)90-78-66-54-42-12)92-98-152-120-148(84-72-60-48-36-6)156(124-144(152)80-68-56-44-32-2)102-104-158-126-146(82-70-58-46-34-4)154(122-150(158)86-74-62-50-38-8)100-94-140-113-167(131(17)18)178(186-30)168(114-140)132(19)20/h107-136H,31-90H2,1-28H3.
What are the key properties of 2,6-bis[4-[2-[4-[2-[4-[2-[2,5-dihexyl-4-[2-[4-isocyano-3,5-di(propan-2-yl)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis[4-[2-[4-[2-[4-[2-[2,5-dihexyl-4-[2-[4-isocyano-3,5-di(propan-2-yl)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 2565.92 g/mol, XLogP of 48.65, 70 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[4-[2-[4-[2-[4-[2-[2,5-dihexyl-4-[2-[4-isocyano-3,5-di(propan-2-yl)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 102322641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).