4-[2-[6-[5-[2-[4-(dihexylamino)phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-N,N-dihexylaniline

C50H66N4 — CID 91360468

IUPAC4-[2-[6-[5-[2-[4-(dihexylamino)phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-N,N-dihexylaniline
SMILESCCCCCCN(CCCCCC)c1ccc(C#Cc2ccc(-c3ccc(C#Cc4ccc(N(CCCCCC)CCCCCC)cc4)cn3)nc2)cc1
InChIInChI=1S/C50H66N4/c1-5-9-13-17-37-53(38-18-14-10-6-2)47-31-25-43(26-32-47)21-23-45-29-35-49(51-41-45)50-36-30-46(42-52-50)24-22-44-27-33-48(34-28-44)54(39-19-15-11-7-3)40-20-16-12-8-4/h25-36,41-42H,5-20,37-40H2,1-4H3
InChIKeySATLKDKZHFMMFR-UHFFFAOYSA-N
MW723.11 g/mol
LogP12.88
Rot. Bonds23

About 4-[2-[6-[5-[2-[4-(dihexylamino)phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-N,N-dihexylaniline

4-[2-[6-[5-[2-[4-(dihexylamino)phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-N,N-dihexylaniline (PubChem CID 91360468) has the molecular formula C50H66N4 and a molecular weight of 723.11 g/mol. Its IUPAC name is 4-[2-[6-[5-[2-[4-(dihexylamino)phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-N,N-dihexylaniline.

Molecular Properties

Compound Name4-[2-[6-[5-[2-[4-(dihexylamino)phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-N,N-dihexylaniline
PubChem CID91360468
Molecular FormulaC50H66N4
Molecular Weight723.11 g/mol
Exact Mass722.53
IUPAC Name4-[2-[6-[5-[2-[4-(dihexylamino)phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-N,N-dihexylaniline
SMILESCCCCCCN(CCCCCC)c1ccc(C#Cc2ccc(-c3ccc(C#Cc4ccc(N(CCCCCC)CCCCCC)cc4)cn3)nc2)cc1
InChIInChI=1S/C50H66N4/c1-5-9-13-17-37-53(38-18-14-10-6-2)47-31-25-43(26-32-47)21-23-45-29-35-49(51-41-45)50-36-30-46(42-52-50)24-22-44-27-33-48(34-28-44)54(39-19-15-11-7-3)40-20-16-12-8-4/h25-36,41-42H,5-20,37-40H2,1-4H3
InChIKeySATLKDKZHFMMFR-UHFFFAOYSA-N
XLogP12.88
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.11
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[5-[2-[4-(dihexylamino)phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-N,N-dihexylaniline?
The IUPAC name of 4-[2-[6-[5-[2-[4-(dihexylamino)phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-N,N-dihexylaniline (CID 91360468) is 4-[2-[6-[5-[2-[4-(dihexylamino)phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-N,N-dihexylaniline.
What is the SMILES notation for 4-[2-[6-[5-[2-[4-(dihexylamino)phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-N,N-dihexylaniline?
The canonical SMILES for 4-[2-[6-[5-[2-[4-(dihexylamino)phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-N,N-dihexylaniline is CCCCCCN(CCCCCC)c1ccc(C#Cc2ccc(-c3ccc(C#Cc4ccc(N(CCCCCC)CCCCCC)cc4)cn3)nc2)cc1.
What is the InChIKey of 4-[2-[6-[5-[2-[4-(dihexylamino)phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-N,N-dihexylaniline?
The InChIKey is SATLKDKZHFMMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H66N4/c1-5-9-13-17-37-53(38-18-14-10-6-2)47-31-25-43(26-32-47)21-23-45-29-35-49(51-41-45)50-36-30-46(42-52-50)24-22-44-27-33-48(34-28-44)54(39-19-15-11-7-3)40-20-16-12-8-4/h25-36,41-42H,5-20,37-40H2,1-4H3.
What are the key properties of 4-[2-[6-[5-[2-[4-(dihexylamino)phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-N,N-dihexylaniline?
4-[2-[6-[5-[2-[4-(dihexylamino)phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-N,N-dihexylaniline has a molecular weight of 723.11 g/mol, XLogP of 12.88, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[5-[2-[4-(dihexylamino)phenyl]ethynyl]-2-pyridinyl]-3-pyridinyl]ethynyl]-N,N-dihexylaniline is sourced from PubChem (CID 91360468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).