N-cyclohexa-1,3-dien-1-yl-2-phenyl-4-(7-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline

C49H35NS2 — CID 118860713

IUPACN-cyclohexa-1,3-dien-1-yl-2-phenyl-4-(7-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline
SMILESC1=CCCC(Nc2ccc(-c3ccc4c(c3)Sc3ccc(-c5ccccc5)cc3C43c4ccccc4Sc4ccccc43)cc2-c2ccccc2)=C1
InChIInChI=1S/C49H35NS2/c1-4-14-33(15-5-1)36-26-29-47-43(31-36)49(40-20-10-12-22-45(40)51-46-23-13-11-21-41(46)49)42-27-24-37(32-48(42)52-47)35-25-28-44(50-38-18-8-3-9-19-38)39(30-35)34-16-6-2-7-17-34/h1-8,10-18,20-32,50H,9,19H2
InChIKeyMKUZLDZBKRYJGK-UHFFFAOYSA-N
MW701.96 g/mol
LogP13.65
Rot. Bonds5

About N-cyclohexa-1,3-dien-1-yl-2-phenyl-4-(7-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline

N-cyclohexa-1,3-dien-1-yl-2-phenyl-4-(7-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline (PubChem CID 118860713) has the molecular formula C49H35NS2 and a molecular weight of 701.96 g/mol. Its IUPAC name is N-cyclohexa-1,3-dien-1-yl-2-phenyl-4-(7-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline.

Molecular Properties

Compound NameN-cyclohexa-1,3-dien-1-yl-2-phenyl-4-(7-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline
PubChem CID118860713
Molecular FormulaC49H35NS2
Molecular Weight701.96 g/mol
Exact Mass701.22
IUPAC NameN-cyclohexa-1,3-dien-1-yl-2-phenyl-4-(7-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline
SMILESC1=CCCC(Nc2ccc(-c3ccc4c(c3)Sc3ccc(-c5ccccc5)cc3C43c4ccccc4Sc4ccccc43)cc2-c2ccccc2)=C1
InChIInChI=1S/C49H35NS2/c1-4-14-33(15-5-1)36-26-29-47-43(31-36)49(40-20-10-12-22-45(40)51-46-23-13-11-21-41(46)49)42-27-24-37(32-48(42)52-47)35-25-28-44(50-38-18-8-3-9-19-38)39(30-35)34-16-6-2-7-17-34/h1-8,10-18,20-32,50H,9,19H2
InChIKeyMKUZLDZBKRYJGK-UHFFFAOYSA-N
XLogP13.65
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 ≤ 513.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,3-dien-1-yl-2-phenyl-4-(7-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline?
The IUPAC name of N-cyclohexa-1,3-dien-1-yl-2-phenyl-4-(7-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline (CID 118860713) is N-cyclohexa-1,3-dien-1-yl-2-phenyl-4-(7-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline.
What is the SMILES notation for N-cyclohexa-1,3-dien-1-yl-2-phenyl-4-(7-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline?
The canonical SMILES for N-cyclohexa-1,3-dien-1-yl-2-phenyl-4-(7-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline is C1=CCCC(Nc2ccc(-c3ccc4c(c3)Sc3ccc(-c5ccccc5)cc3C43c4ccccc4Sc4ccccc43)cc2-c2ccccc2)=C1.
What is the InChIKey of N-cyclohexa-1,3-dien-1-yl-2-phenyl-4-(7-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline?
The InChIKey is MKUZLDZBKRYJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35NS2/c1-4-14-33(15-5-1)36-26-29-47-43(31-36)49(40-20-10-12-22-45(40)51-46-23-13-11-21-41(46)49)42-27-24-37(32-48(42)52-47)35-25-28-44(50-38-18-8-3-9-19-38)39(30-35)34-16-6-2-7-17-34/h1-8,10-18,20-32,50H,9,19H2.
What are the key properties of N-cyclohexa-1,3-dien-1-yl-2-phenyl-4-(7-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline?
N-cyclohexa-1,3-dien-1-yl-2-phenyl-4-(7-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline has a molecular weight of 701.96 g/mol, XLogP of 13.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,3-dien-1-yl-2-phenyl-4-(7-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline is sourced from PubChem (CID 118860713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).