N-cyclohexa-1,5-dien-1-yl-4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-2-phenylaniline

C48H36N2S2 — CID 118860494

IUPACN-cyclohexa-1,5-dien-1-yl-4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-2-phenylaniline
SMILESC1=CCNC(c2ccc3c(c2)Sc2cc(-c4ccc(NC5=CCCC=C5)c(-c5ccccc5)c4)ccc2C32c3ccccc3Sc3ccccc32)=C1
InChIInChI=1S/C48H36N2S2/c1-3-13-32(14-4-1)37-29-33(24-27-43(37)50-36-15-5-2-6-16-36)34-22-25-40-46(30-34)52-47-31-35(42-19-11-12-28-49-42)23-26-41(47)48(40)38-17-7-9-20-44(38)51-45-21-10-8-18-39(45)48/h1,3-5,7-27,29-31,49-50H,2,6,28H2
InChIKeyHJTLZJCAKKFJFH-UHFFFAOYSA-N
MW704.96 g/mol
LogP12.48
Rot. Bonds5

About N-cyclohexa-1,5-dien-1-yl-4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-2-phenylaniline

N-cyclohexa-1,5-dien-1-yl-4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-2-phenylaniline (PubChem CID 118860494) has the molecular formula C48H36N2S2 and a molecular weight of 704.96 g/mol. Its IUPAC name is N-cyclohexa-1,5-dien-1-yl-4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-2-phenylaniline.

Molecular Properties

Compound NameN-cyclohexa-1,5-dien-1-yl-4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-2-phenylaniline
PubChem CID118860494
Molecular FormulaC48H36N2S2
Molecular Weight704.96 g/mol
Exact Mass704.23
IUPAC NameN-cyclohexa-1,5-dien-1-yl-4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-2-phenylaniline
SMILESC1=CCNC(c2ccc3c(c2)Sc2cc(-c4ccc(NC5=CCCC=C5)c(-c5ccccc5)c4)ccc2C32c3ccccc3Sc3ccccc32)=C1
InChIInChI=1S/C48H36N2S2/c1-3-13-32(14-4-1)37-29-33(24-27-43(37)50-36-15-5-2-6-16-36)34-22-25-40-46(30-34)52-47-31-35(42-19-11-12-28-49-42)23-26-41(47)48(40)38-17-7-9-20-44(38)51-45-21-10-8-18-39(45)48/h1,3-5,7-27,29-31,49-50H,2,6,28H2
InChIKeyHJTLZJCAKKFJFH-UHFFFAOYSA-N
XLogP12.48
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.96
LogP ≤ 512.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,5-dien-1-yl-4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-2-phenylaniline?
The IUPAC name of N-cyclohexa-1,5-dien-1-yl-4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-2-phenylaniline (CID 118860494) is N-cyclohexa-1,5-dien-1-yl-4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-2-phenylaniline.
What is the SMILES notation for N-cyclohexa-1,5-dien-1-yl-4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-2-phenylaniline?
The canonical SMILES for N-cyclohexa-1,5-dien-1-yl-4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-2-phenylaniline is C1=CCNC(c2ccc3c(c2)Sc2cc(-c4ccc(NC5=CCCC=C5)c(-c5ccccc5)c4)ccc2C32c3ccccc3Sc3ccccc32)=C1.
What is the InChIKey of N-cyclohexa-1,5-dien-1-yl-4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-2-phenylaniline?
The InChIKey is HJTLZJCAKKFJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N2S2/c1-3-13-32(14-4-1)37-29-33(24-27-43(37)50-36-15-5-2-6-16-36)34-22-25-40-46(30-34)52-47-31-35(42-19-11-12-28-49-42)23-26-41(47)48(40)38-17-7-9-20-44(38)51-45-21-10-8-18-39(45)48/h1,3-5,7-27,29-31,49-50H,2,6,28H2.
What are the key properties of N-cyclohexa-1,5-dien-1-yl-4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-2-phenylaniline?
N-cyclohexa-1,5-dien-1-yl-4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-2-phenylaniline has a molecular weight of 704.96 g/mol, XLogP of 12.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,5-dien-1-yl-4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[thioxanthene]-3-yl]-2-phenylaniline is sourced from PubChem (CID 118860494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).