N,N-dibutyl-4-[5-[2,4,5-tris[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-1-oxo-1-phenyl-1λ5-phosphol-3-yl]thiophen-2-yl]aniline

C82H101N4OPS4 — CID 102315348

IUPACN,N-dibutyl-4-[5-[2,4,5-tris[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-1-oxo-1-phenyl-1λ5-phosphol-3-yl]thiophen-2-yl]aniline
SMILESCCCCN(CCCC)c1ccc(-c2ccc(C3=C(c4ccc(-c5ccc(N(CCCC)CCCC)cc5)s4)P(=O)(c4ccccc4)C(c4ccc(-c5ccc(N(CCCC)CCCC)cc5)s4)=C3c3ccc(-c4ccc(N(CCCC)CCCC)cc4)s3)s2)cc1
InChIInChI=1S/C82H101N4OPS4/c1-9-17-54-83(55-18-10-2)66-38-30-62(31-39-66)71-46-50-75(89-71)79-80(76-51-47-72(90-76)63-32-40-67(41-33-63)84(56-19-11-3)57-20-12-4)82(78-53-49-74(92-78)65-36-44-69(45-37-65)86(60-23-15-7)61-24-16-8)88(87,70-28-26-25-27-29-70)81(79)77-52-48-73(91-77)64-34-42-68(43-35-64)85(58-21-13-5)59-22-14-6/h25-53H,9-24,54-61H2,1-8H3
InChIKeyNEYJSPNNXRDSCJ-UHFFFAOYSA-N
MW1317.98 g/mol
LogP25.37
Rot. Bonds37

About N,N-dibutyl-4-[5-[2,4,5-tris[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-1-oxo-1-phenyl-1λ5-phosphol-3-yl]thiophen-2-yl]aniline

N,N-dibutyl-4-[5-[2,4,5-tris[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-1-oxo-1-phenyl-1λ5-phosphol-3-yl]thiophen-2-yl]aniline (PubChem CID 102315348) has the molecular formula C82H101N4OPS4 and a molecular weight of 1317.98 g/mol. Its IUPAC name is N,N-dibutyl-4-[5-[2,4,5-tris[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-1-oxo-1-phenyl-1λ5-phosphol-3-yl]thiophen-2-yl]aniline.

Molecular Properties

Compound NameN,N-dibutyl-4-[5-[2,4,5-tris[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-1-oxo-1-phenyl-1λ5-phosphol-3-yl]thiophen-2-yl]aniline
PubChem CID102315348
Molecular FormulaC82H101N4OPS4
Molecular Weight1317.98 g/mol
Exact Mass1316.66
IUPAC NameN,N-dibutyl-4-[5-[2,4,5-tris[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-1-oxo-1-phenyl-1λ5-phosphol-3-yl]thiophen-2-yl]aniline
SMILESCCCCN(CCCC)c1ccc(-c2ccc(C3=C(c4ccc(-c5ccc(N(CCCC)CCCC)cc5)s4)P(=O)(c4ccccc4)C(c4ccc(-c5ccc(N(CCCC)CCCC)cc5)s4)=C3c3ccc(-c4ccc(N(CCCC)CCCC)cc4)s3)s2)cc1
InChIInChI=1S/C82H101N4OPS4/c1-9-17-54-83(55-18-10-2)66-38-30-62(31-39-66)71-46-50-75(89-71)79-80(76-51-47-72(90-76)63-32-40-67(41-33-63)84(56-19-11-3)57-20-12-4)82(78-53-49-74(92-78)65-36-44-69(45-37-65)86(60-23-15-7)61-24-16-8)88(87,70-28-26-25-27-29-70)81(79)77-52-48-73(91-77)64-34-42-68(43-35-64)85(58-21-13-5)59-22-14-6/h25-53H,9-24,54-61H2,1-8H3
InChIKeyNEYJSPNNXRDSCJ-UHFFFAOYSA-N
XLogP25.37
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds37
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001317.98
LogP ≤ 525.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[5-[2,4,5-tris[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-1-oxo-1-phenyl-1λ5-phosphol-3-yl]thiophen-2-yl]aniline?
The IUPAC name of N,N-dibutyl-4-[5-[2,4,5-tris[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-1-oxo-1-phenyl-1λ5-phosphol-3-yl]thiophen-2-yl]aniline (CID 102315348) is N,N-dibutyl-4-[5-[2,4,5-tris[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-1-oxo-1-phenyl-1λ5-phosphol-3-yl]thiophen-2-yl]aniline.
What is the SMILES notation for N,N-dibutyl-4-[5-[2,4,5-tris[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-1-oxo-1-phenyl-1λ5-phosphol-3-yl]thiophen-2-yl]aniline?
The canonical SMILES for N,N-dibutyl-4-[5-[2,4,5-tris[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-1-oxo-1-phenyl-1λ5-phosphol-3-yl]thiophen-2-yl]aniline is CCCCN(CCCC)c1ccc(-c2ccc(C3=C(c4ccc(-c5ccc(N(CCCC)CCCC)cc5)s4)P(=O)(c4ccccc4)C(c4ccc(-c5ccc(N(CCCC)CCCC)cc5)s4)=C3c3ccc(-c4ccc(N(CCCC)CCCC)cc4)s3)s2)cc1.
What is the InChIKey of N,N-dibutyl-4-[5-[2,4,5-tris[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-1-oxo-1-phenyl-1λ5-phosphol-3-yl]thiophen-2-yl]aniline?
The InChIKey is NEYJSPNNXRDSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H101N4OPS4/c1-9-17-54-83(55-18-10-2)66-38-30-62(31-39-66)71-46-50-75(89-71)79-80(76-51-47-72(90-76)63-32-40-67(41-33-63)84(56-19-11-3)57-20-12-4)82(78-53-49-74(92-78)65-36-44-69(45-37-65)86(60-23-15-7)61-24-16-8)88(87,70-28-26-25-27-29-70)81(79)77-52-48-73(91-77)64-34-42-68(43-35-64)85(58-21-13-5)59-22-14-6/h25-53H,9-24,54-61H2,1-8H3.
What are the key properties of N,N-dibutyl-4-[5-[2,4,5-tris[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-1-oxo-1-phenyl-1λ5-phosphol-3-yl]thiophen-2-yl]aniline?
N,N-dibutyl-4-[5-[2,4,5-tris[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-1-oxo-1-phenyl-1λ5-phosphol-3-yl]thiophen-2-yl]aniline has a molecular weight of 1317.98 g/mol, XLogP of 25.37, 37 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[5-[2,4,5-tris[5-[4-(dibutylamino)phenyl]thiophen-2-yl]-1-oxo-1-phenyl-1λ5-phosphol-3-yl]thiophen-2-yl]aniline is sourced from PubChem (CID 102315348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).