N-buta-1,3-dien-2-yl-4-[5-ethenyl-6-(4-phenylsulfanylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]aniline

C29H26N2S — CID 154987007

IUPACN-buta-1,3-dien-2-yl-4-[5-ethenyl-6-(4-phenylsulfanylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]aniline
SMILESC=CC(=C)Nc1ccc(-c2ccc(C=C)c(C3=CC=C(Sc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C29H26N2S/c1-4-21(3)30-25-16-11-23(12-17-25)28-20-15-22(5-2)29(31-28)24-13-18-27(19-14-24)32-26-9-7-6-8-10-26/h4-13,15-18,20,30H,1-3,14,19H2
InChIKeyNEPOIJNRMOWKNU-UHFFFAOYSA-N
MW434.61 g/mol
LogP8.36
Rot. Bonds8

About N-buta-1,3-dien-2-yl-4-[5-ethenyl-6-(4-phenylsulfanylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]aniline

N-buta-1,3-dien-2-yl-4-[5-ethenyl-6-(4-phenylsulfanylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]aniline (PubChem CID 154987007) has the molecular formula C29H26N2S and a molecular weight of 434.61 g/mol. Its IUPAC name is N-buta-1,3-dien-2-yl-4-[5-ethenyl-6-(4-phenylsulfanylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]aniline.

Molecular Properties

Compound NameN-buta-1,3-dien-2-yl-4-[5-ethenyl-6-(4-phenylsulfanylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]aniline
PubChem CID154987007
Molecular FormulaC29H26N2S
Molecular Weight434.61 g/mol
Exact Mass434.18
IUPAC NameN-buta-1,3-dien-2-yl-4-[5-ethenyl-6-(4-phenylsulfanylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]aniline
SMILESC=CC(=C)Nc1ccc(-c2ccc(C=C)c(C3=CC=C(Sc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C29H26N2S/c1-4-21(3)30-25-16-11-23(12-17-25)28-20-15-22(5-2)29(31-28)24-13-18-27(19-14-24)32-26-9-7-6-8-10-26/h4-13,15-18,20,30H,1-3,14,19H2
InChIKeyNEPOIJNRMOWKNU-UHFFFAOYSA-N
XLogP8.36
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.61
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-buta-1,3-dien-2-yl-4-[5-ethenyl-6-(4-phenylsulfanylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]aniline?
The IUPAC name of N-buta-1,3-dien-2-yl-4-[5-ethenyl-6-(4-phenylsulfanylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]aniline (CID 154987007) is N-buta-1,3-dien-2-yl-4-[5-ethenyl-6-(4-phenylsulfanylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]aniline.
What is the SMILES notation for N-buta-1,3-dien-2-yl-4-[5-ethenyl-6-(4-phenylsulfanylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]aniline?
The canonical SMILES for N-buta-1,3-dien-2-yl-4-[5-ethenyl-6-(4-phenylsulfanylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]aniline is C=CC(=C)Nc1ccc(-c2ccc(C=C)c(C3=CC=C(Sc4ccccc4)CC3)n2)cc1.
What is the InChIKey of N-buta-1,3-dien-2-yl-4-[5-ethenyl-6-(4-phenylsulfanylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]aniline?
The InChIKey is NEPOIJNRMOWKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2S/c1-4-21(3)30-25-16-11-23(12-17-25)28-20-15-22(5-2)29(31-28)24-13-18-27(19-14-24)32-26-9-7-6-8-10-26/h4-13,15-18,20,30H,1-3,14,19H2.
What are the key properties of N-buta-1,3-dien-2-yl-4-[5-ethenyl-6-(4-phenylsulfanylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]aniline?
N-buta-1,3-dien-2-yl-4-[5-ethenyl-6-(4-phenylsulfanylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]aniline has a molecular weight of 434.61 g/mol, XLogP of 8.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-yl-4-[5-ethenyl-6-(4-phenylsulfanylcyclohexa-1,3-dien-1-yl)-2-pyridinyl]aniline is sourced from PubChem (CID 154987007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).