N,N-dihexyl-4-[(E)-2-[11,13,15-tris[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethenyl]aniline

C96H140N4 — CID 11205641

IUPACN,N-dihexyl-4-[(E)-2-[11,13,15-tris[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethenyl]aniline
SMILESCCCCCCN(CCCCCC)c1ccc(/C=C/c2cc3c(/C=C/c4ccc(N(CCCCCC)CCCCCC)cc4)cc2CCc2cc(/C=C/c4ccc(N(CCCCCC)CCCCCC)cc4)c(cc2/C=C/c2ccc(N(CCCCCC)CCCCCC)cc2)CC3)cc1
InChIInChI=1S/C96H140N4/c1-9-17-25-33-69-97(70-34-26-18-10-2)93-61-45-81(46-62-93)41-53-85-77-90-59-60-92-80-87(55-43-83-49-65-95(66-50-83)99(73-37-29-21-13-5)74-38-30-22-14-6)91(79-88(92)56-44-84-51-67-96(68-52-84)100(75-39-31-23-15-7)76-40-32-24-16-8)58-57-89(85)78-86(90)54-42-82-47-63-94(64-48-82)98(71-35-27-19-11-3)72-36-28-20-12-4/h41-56,61-68,77-80H,9-40,57-60,69-76H2,1-8H3/b53-41+,54-42+,55-43+,56-44+
InChIKeySYEMDCUSVJCAFQ-NXWURVEXSA-N
MW1350.20 g/mol
LogP28.12
Rot. Bonds52

About N,N-dihexyl-4-[(E)-2-[11,13,15-tris[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethenyl]aniline

N,N-dihexyl-4-[(E)-2-[11,13,15-tris[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethenyl]aniline (PubChem CID 11205641) has the molecular formula C96H140N4 and a molecular weight of 1350.20 g/mol. Its IUPAC name is N,N-dihexyl-4-[(E)-2-[11,13,15-tris[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethenyl]aniline.

Molecular Properties

Compound NameN,N-dihexyl-4-[(E)-2-[11,13,15-tris[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethenyl]aniline
PubChem CID11205641
Molecular FormulaC96H140N4
Molecular Weight1350.20 g/mol
Exact Mass1349.11
IUPAC NameN,N-dihexyl-4-[(E)-2-[11,13,15-tris[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethenyl]aniline
SMILESCCCCCCN(CCCCCC)c1ccc(/C=C/c2cc3c(/C=C/c4ccc(N(CCCCCC)CCCCCC)cc4)cc2CCc2cc(/C=C/c4ccc(N(CCCCCC)CCCCCC)cc4)c(cc2/C=C/c2ccc(N(CCCCCC)CCCCCC)cc2)CC3)cc1
InChIInChI=1S/C96H140N4/c1-9-17-25-33-69-97(70-34-26-18-10-2)93-61-45-81(46-62-93)41-53-85-77-90-59-60-92-80-87(55-43-83-49-65-95(66-50-83)99(73-37-29-21-13-5)74-38-30-22-14-6)91(79-88(92)56-44-84-51-67-96(68-52-84)100(75-39-31-23-15-7)76-40-32-24-16-8)58-57-89(85)78-86(90)54-42-82-47-63-94(64-48-82)98(71-35-27-19-11-3)72-36-28-20-12-4/h41-56,61-68,77-80H,9-40,57-60,69-76H2,1-8H3/b53-41+,54-42+,55-43+,56-44+
InChIKeySYEMDCUSVJCAFQ-NXWURVEXSA-N
XLogP28.12
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds52
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001350.20
LogP ≤ 528.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dihexyl-4-[(E)-2-[11,13,15-tris[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethenyl]aniline?
The IUPAC name of N,N-dihexyl-4-[(E)-2-[11,13,15-tris[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethenyl]aniline (CID 11205641) is N,N-dihexyl-4-[(E)-2-[11,13,15-tris[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethenyl]aniline.
What is the SMILES notation for N,N-dihexyl-4-[(E)-2-[11,13,15-tris[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethenyl]aniline?
The canonical SMILES for N,N-dihexyl-4-[(E)-2-[11,13,15-tris[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethenyl]aniline is CCCCCCN(CCCCCC)c1ccc(/C=C/c2cc3c(/C=C/c4ccc(N(CCCCCC)CCCCCC)cc4)cc2CCc2cc(/C=C/c4ccc(N(CCCCCC)CCCCCC)cc4)c(cc2/C=C/c2ccc(N(CCCCCC)CCCCCC)cc2)CC3)cc1.
What is the InChIKey of N,N-dihexyl-4-[(E)-2-[11,13,15-tris[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethenyl]aniline?
The InChIKey is SYEMDCUSVJCAFQ-NXWURVEXSA-N. The full InChI is InChI=1S/C96H140N4/c1-9-17-25-33-69-97(70-34-26-18-10-2)93-61-45-81(46-62-93)41-53-85-77-90-59-60-92-80-87(55-43-83-49-65-95(66-50-83)99(73-37-29-21-13-5)74-38-30-22-14-6)91(79-88(92)56-44-84-51-67-96(68-52-84)100(75-39-31-23-15-7)76-40-32-24-16-8)58-57-89(85)78-86(90)54-42-82-47-63-94(64-48-82)98(71-35-27-19-11-3)72-36-28-20-12-4/h41-56,61-68,77-80H,9-40,57-60,69-76H2,1-8H3/b53-41+,54-42+,55-43+,56-44+.
What are the key properties of N,N-dihexyl-4-[(E)-2-[11,13,15-tris[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethenyl]aniline?
N,N-dihexyl-4-[(E)-2-[11,13,15-tris[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethenyl]aniline has a molecular weight of 1350.20 g/mol, XLogP of 28.12, 52 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dihexyl-4-[(E)-2-[11,13,15-tris[(E)-2-[4-(dihexylamino)phenyl]ethenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]ethenyl]aniline is sourced from PubChem (CID 11205641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).