4-[(E)-2-[4-[(E)-2-[22-[(E)-2-[4-[(E)-2-[4-(dipropylamino)phenyl]ethenyl]phenyl]ethenyl]-15-(2-ethylhexyl)-5,5,25,25-tetrahexyl-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-8-yl]ethenyl]phenyl]ethenyl]-N,N-dipropylaniline

C102H131N3 — CID 102103688

IUPAC4-[(E)-2-[4-[(E)-2-[22-[(E)-2-[4-[(E)-2-[4-(dipropylamino)phenyl]ethenyl]phenyl]ethenyl]-15-(2-ethylhexyl)-5,5,25,25-tetrahexyl-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-8-yl]ethenyl]phenyl]ethenyl]-N,N-dipropylaniline
SMILESCCCCCCC1(CCCCCC)c2cc(/C=C/c3ccc(/C=C/c4ccc(N(CCC)CCC)cc4)cc3)ccc2-c2cc3c(cc21)c1cc2c(cc1n3CC(CC)CCCC)-c1ccc(/C=C/c3ccc(/C=C/c4ccc(N(CCC)CCC)cc4)cc3)cc1C2(CCCCCC)CCCCCC
InChIInChI=1S/C102H131N3/c1-11-21-26-30-63-101(64-31-27-22-12-2)95-71-85(49-47-81-39-35-79(36-40-81)43-45-83-51-57-87(58-52-83)103(67-16-6)68-17-7)55-61-89(95)91-75-99-93(73-97(91)101)94-74-98-92(76-100(94)105(99)77-78(20-10)34-25-15-5)90-62-56-86(72-96(90)102(98,65-32-28-23-13-3)66-33-29-24-14-4)50-48-82-41-37-80(38-42-82)44-46-84-53-59-88(60-54-84)104(69-18-8)70-19-9/h35-62,71-76,78H,11-34,63-70,77H2,1-10H3/b45-43+,46-44+,49-47+,50-48+
InChIKeyZDFQXOOKCPCACG-PCWUZRATSA-N
MW1399.19 g/mol
LogP30.36
Rot. Bonds44

About 4-[(E)-2-[4-[(E)-2-[22-[(E)-2-[4-[(E)-2-[4-(dipropylamino)phenyl]ethenyl]phenyl]ethenyl]-15-(2-ethylhexyl)-5,5,25,25-tetrahexyl-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-8-yl]ethenyl]phenyl]ethenyl]-N,N-dipropylaniline

4-[(E)-2-[4-[(E)-2-[22-[(E)-2-[4-[(E)-2-[4-(dipropylamino)phenyl]ethenyl]phenyl]ethenyl]-15-(2-ethylhexyl)-5,5,25,25-tetrahexyl-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-8-yl]ethenyl]phenyl]ethenyl]-N,N-dipropylaniline (PubChem CID 102103688) has the molecular formula C102H131N3 and a molecular weight of 1399.19 g/mol. Its IUPAC name is 4-[(E)-2-[4-[(E)-2-[22-[(E)-2-[4-[(E)-2-[4-(dipropylamino)phenyl]ethenyl]phenyl]ethenyl]-15-(2-ethylhexyl)-5,5,25,25-tetrahexyl-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-8-yl]ethenyl]phenyl]ethenyl]-N,N-dipropylaniline.

Molecular Properties

Compound Name4-[(E)-2-[4-[(E)-2-[22-[(E)-2-[4-[(E)-2-[4-(dipropylamino)phenyl]ethenyl]phenyl]ethenyl]-15-(2-ethylhexyl)-5,5,25,25-tetrahexyl-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-8-yl]ethenyl]phenyl]ethenyl]-N,N-dipropylaniline
PubChem CID102103688
Molecular FormulaC102H131N3
Molecular Weight1399.19 g/mol
Exact Mass1398.03
IUPAC Name4-[(E)-2-[4-[(E)-2-[22-[(E)-2-[4-[(E)-2-[4-(dipropylamino)phenyl]ethenyl]phenyl]ethenyl]-15-(2-ethylhexyl)-5,5,25,25-tetrahexyl-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-8-yl]ethenyl]phenyl]ethenyl]-N,N-dipropylaniline
SMILESCCCCCCC1(CCCCCC)c2cc(/C=C/c3ccc(/C=C/c4ccc(N(CCC)CCC)cc4)cc3)ccc2-c2cc3c(cc21)c1cc2c(cc1n3CC(CC)CCCC)-c1ccc(/C=C/c3ccc(/C=C/c4ccc(N(CCC)CCC)cc4)cc3)cc1C2(CCCCCC)CCCCCC
InChIInChI=1S/C102H131N3/c1-11-21-26-30-63-101(64-31-27-22-12-2)95-71-85(49-47-81-39-35-79(36-40-81)43-45-83-51-57-87(58-52-83)103(67-16-6)68-17-7)55-61-89(95)91-75-99-93(73-97(91)101)94-74-98-92(76-100(94)105(99)77-78(20-10)34-25-15-5)90-62-56-86(72-96(90)102(98,65-32-28-23-13-3)66-33-29-24-14-4)50-48-82-41-37-80(38-42-82)44-46-84-53-59-88(60-54-84)104(69-18-8)70-19-9/h35-62,71-76,78H,11-34,63-70,77H2,1-10H3/b45-43+,46-44+,49-47+,50-48+
InChIKeyZDFQXOOKCPCACG-PCWUZRATSA-N
XLogP30.36
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds44
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001399.19
LogP ≤ 530.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-[(E)-2-[4-[(E)-2-[22-[(E)-2-[4-[(E)-2-[4-(dipropylamino)phenyl]ethenyl]phenyl]ethenyl]-15-(2-ethylhexyl)-5,5,25,25-tetrahexyl-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-8-yl]ethenyl]phenyl]ethenyl]-N,N-dipropylaniline with MolForge

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Related Compounds

4-[(E)-2-[9,9-dihexyl-7-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]fluoren-2-yl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline
CID 102326993
4-[(E)-2-[9,9-di(nonyl)-7-octylsulfonylfluoren-2-yl]ethenyl]-N,N-bis[4-[(E)-2-[9,9-di(nonyl)-7-octylsulfonylfluoren-2-yl]ethenyl]phenyl]aniline
CID 139258639
2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene
CID 23594373
9,9-dihexyl-N,N-diphenyl-7-[(E)-2-pyridin-4-ylethenyl]fluoren-2-amine
CID 102507465
9,9-dihexyl-N,N-bis[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]fluoren-2-amine
CID 59470044
9,9-bis(2-ethylhexyl)-2,7-bis[(E)-2-(4-methylsulfanylphenyl)ethenyl]fluorene
CID 58906047
9,9-dibutyl-2,7-bis[(E)-2-(4-methylphenyl)ethenyl]fluorene
CID 122221081
2-methyl-9,9-dioctyl-7-[(E)-prop-1-enyl]fluorene
CID 59348469
9-[4-[(E)-2-[7-[7-[7-[7-[7-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]ethenyl]phenyl]carbazole
CID 164784808
2-[7-[(E)-2-[4-[4-[(E)-2-[7-(2-hydroxyethylsulfonyl)-9,9-di(nonyl)fluoren-2-yl]ethenyl]-N-[4-[(E)-2-[7-(2-hydroxyethylsulfonyl)-9,9-di(nonyl)fluoren-2-yl]ethenyl]phenyl]anilino]phenyl]ethenyl]-9,9-di(nonyl)fluoren-2-yl]sulfonylethanol
CID 139258640
5,5,15,25,25-pentahexyl-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene
CID 102171788
2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-prop-1-enyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene
CID 89086695

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[(E)-2-[22-[(E)-2-[4-[(E)-2-[4-(dipropylamino)phenyl]ethenyl]phenyl]ethenyl]-15-(2-ethylhexyl)-5,5,25,25-tetrahexyl-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-8-yl]ethenyl]phenyl]ethenyl]-N,N-dipropylaniline?
The IUPAC name of 4-[(E)-2-[4-[(E)-2-[22-[(E)-2-[4-[(E)-2-[4-(dipropylamino)phenyl]ethenyl]phenyl]ethenyl]-15-(2-ethylhexyl)-5,5,25,25-tetrahexyl-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-8-yl]ethenyl]phenyl]ethenyl]-N,N-dipropylaniline (CID 102103688) is 4-[(E)-2-[4-[(E)-2-[22-[(E)-2-[4-[(E)-2-[4-(dipropylamino)phenyl]ethenyl]phenyl]ethenyl]-15-(2-ethylhexyl)-5,5,25,25-tetrahexyl-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-8-yl]ethenyl]phenyl]ethenyl]-N,N-dipropylaniline.
What is the SMILES notation for 4-[(E)-2-[4-[(E)-2-[22-[(E)-2-[4-[(E)-2-[4-(dipropylamino)phenyl]ethenyl]phenyl]ethenyl]-15-(2-ethylhexyl)-5,5,25,25-tetrahexyl-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-8-yl]ethenyl]phenyl]ethenyl]-N,N-dipropylaniline?
The canonical SMILES for 4-[(E)-2-[4-[(E)-2-[22-[(E)-2-[4-[(E)-2-[4-(dipropylamino)phenyl]ethenyl]phenyl]ethenyl]-15-(2-ethylhexyl)-5,5,25,25-tetrahexyl-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-8-yl]ethenyl]phenyl]ethenyl]-N,N-dipropylaniline is CCCCCCC1(CCCCCC)c2cc(/C=C/c3ccc(/C=C/c4ccc(N(CCC)CCC)cc4)cc3)ccc2-c2cc3c(cc21)c1cc2c(cc1n3CC(CC)CCCC)-c1ccc(/C=C/c3ccc(/C=C/c4ccc(N(CCC)CCC)cc4)cc3)cc1C2(CCCCCC)CCCCCC.
What is the InChIKey of 4-[(E)-2-[4-[(E)-2-[22-[(E)-2-[4-[(E)-2-[4-(dipropylamino)phenyl]ethenyl]phenyl]ethenyl]-15-(2-ethylhexyl)-5,5,25,25-tetrahexyl-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-8-yl]ethenyl]phenyl]ethenyl]-N,N-dipropylaniline?
The InChIKey is ZDFQXOOKCPCACG-PCWUZRATSA-N. The full InChI is InChI=1S/C102H131N3/c1-11-21-26-30-63-101(64-31-27-22-12-2)95-71-85(49-47-81-39-35-79(36-40-81)43-45-83-51-57-87(58-52-83)103(67-16-6)68-17-7)55-61-89(95)91-75-99-93(73-97(91)101)94-74-98-92(76-100(94)105(99)77-78(20-10)34-25-15-5)90-62-56-86(72-96(90)102(98,65-32-28-23-13-3)66-33-29-24-14-4)50-48-82-41-37-80(38-42-82)44-46-84-53-59-88(60-54-84)104(69-18-8)70-19-9/h35-62,71-76,78H,11-34,63-70,77H2,1-10H3/b45-43+,46-44+,49-47+,50-48+.
What are the key properties of 4-[(E)-2-[4-[(E)-2-[22-[(E)-2-[4-[(E)-2-[4-(dipropylamino)phenyl]ethenyl]phenyl]ethenyl]-15-(2-ethylhexyl)-5,5,25,25-tetrahexyl-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-8-yl]ethenyl]phenyl]ethenyl]-N,N-dipropylaniline?
4-[(E)-2-[4-[(E)-2-[22-[(E)-2-[4-[(E)-2-[4-(dipropylamino)phenyl]ethenyl]phenyl]ethenyl]-15-(2-ethylhexyl)-5,5,25,25-tetrahexyl-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-8-yl]ethenyl]phenyl]ethenyl]-N,N-dipropylaniline has a molecular weight of 1399.19 g/mol, XLogP of 30.36, 44 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-[(E)-2-[22-[(E)-2-[4-[(E)-2-[4-(dipropylamino)phenyl]ethenyl]phenyl]ethenyl]-15-(2-ethylhexyl)-5,5,25,25-tetrahexyl-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6(11),7,9,13,16,18(26),19(24),20,22-dodecaen-8-yl]ethenyl]phenyl]ethenyl]-N,N-dipropylaniline is sourced from PubChem (CID 102103688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).