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

C49H35NS2 — CID 118860703

IUPAC2-(4'-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[thioxanthene]-3-yl)-N,6-diphenylaniline
SMILESC1=CCCC(c2cccc3c2Sc2ccccc2C32c3ccccc3Sc3cc(-c4cccc(-c5ccccc5)c4Nc4ccccc4)ccc32)=C1
InChIInChI=1S/C49H35NS2/c1-4-16-33(17-5-1)37-22-14-23-38(47(37)50-36-20-8-3-9-21-36)35-30-31-42-46(32-35)51-44-28-12-10-25-40(44)49(42)41-26-11-13-29-45(41)52-48-39(24-15-27-43(48)49)34-18-6-2-7-19-34/h1-6,8-18,20-32,50H,7,19H2
InChIKeyNEPWXGRVYFAZCY-UHFFFAOYSA-N
MW701.96 g/mol
LogP13.81
Rot. Bonds5

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

2-(4'-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[thioxanthene]-3-yl)-N,6-diphenylaniline (PubChem CID 118860703) has the molecular formula C49H35NS2 and a molecular weight of 701.96 g/mol. Its IUPAC name is 2-(4'-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[thioxanthene]-3-yl)-N,6-diphenylaniline.

Molecular Properties

Compound Name2-(4'-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[thioxanthene]-3-yl)-N,6-diphenylaniline
PubChem CID118860703
Molecular FormulaC49H35NS2
Molecular Weight701.96 g/mol
Exact Mass701.22
IUPAC Name2-(4'-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[thioxanthene]-3-yl)-N,6-diphenylaniline
SMILESC1=CCCC(c2cccc3c2Sc2ccccc2C32c3ccccc3Sc3cc(-c4cccc(-c5ccccc5)c4Nc4ccccc4)ccc32)=C1
InChIInChI=1S/C49H35NS2/c1-4-16-33(17-5-1)37-22-14-23-38(47(37)50-36-20-8-3-9-21-36)35-30-31-42-46(32-35)51-44-28-12-10-25-40(44)49(42)41-26-11-13-29-45(41)52-48-39(24-15-27-43(48)49)34-18-6-2-7-19-34/h1-6,8-18,20-32,50H,7,19H2
InChIKeyNEPWXGRVYFAZCY-UHFFFAOYSA-N
XLogP13.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.96
LogP ≤ 513.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4'-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[thioxanthene]-3-yl)-N,6-diphenylaniline?
The IUPAC name of 2-(4'-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[thioxanthene]-3-yl)-N,6-diphenylaniline (CID 118860703) is 2-(4'-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[thioxanthene]-3-yl)-N,6-diphenylaniline.
What is the SMILES notation for 2-(4'-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[thioxanthene]-3-yl)-N,6-diphenylaniline?
The canonical SMILES for 2-(4'-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[thioxanthene]-3-yl)-N,6-diphenylaniline is C1=CCCC(c2cccc3c2Sc2ccccc2C32c3ccccc3Sc3cc(-c4cccc(-c5ccccc5)c4Nc4ccccc4)ccc32)=C1.
What is the InChIKey of 2-(4'-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[thioxanthene]-3-yl)-N,6-diphenylaniline?
The InChIKey is NEPWXGRVYFAZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35NS2/c1-4-16-33(17-5-1)37-22-14-23-38(47(37)50-36-20-8-3-9-21-36)35-30-31-42-46(32-35)51-44-28-12-10-25-40(44)49(42)41-26-11-13-29-45(41)52-48-39(24-15-27-43(48)49)34-18-6-2-7-19-34/h1-6,8-18,20-32,50H,7,19H2.
What are the key properties of 2-(4'-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[thioxanthene]-3-yl)-N,6-diphenylaniline?
2-(4'-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[thioxanthene]-3-yl)-N,6-diphenylaniline has a molecular weight of 701.96 g/mol, XLogP of 13.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4'-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[thioxanthene]-3-yl)-N,6-diphenylaniline is sourced from PubChem (CID 118860703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).