N-[4-[5-(6-cyclohexa-2,4-dien-1-yldibenzothiophen-1-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-(5,6-didehydronaphthalen-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline

C58H45NS — CID 129301012

IUPACN-[4-[5-(6-cyclohexa-2,4-dien-1-yldibenzothiophen-1-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-(5,6-didehydronaphthalen-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline
SMILESc1ccc2c(-c3ccc(N(C4=CCC(c5ccccc5)C=C4)C4=CCC(C5C=CC=C(c6cccc7sc8c(C9C=CC=CC9)cccc8c67)C5)C=C4)cc3)cccc2c#1
InChIInChI=1S/C58H45NS/c1-3-13-40(14-4-1)41-27-33-48(34-28-41)59(50-37-31-45(32-38-50)52-22-10-18-43-17-7-8-21-51(43)52)49-35-29-42(30-36-49)46-19-9-20-47(39-46)53-23-12-26-56-57(53)55-25-11-24-54(58(55)60-56)44-15-5-2-6-16-44/h1-6,8-15,18-27,29,31-38,41-42,44,46H,16,28,30,39H2
InChIKeyNXQSGNWJKMSMOL-UHFFFAOYSA-N
MW788.07 g/mol
LogP15.63
Rot. Bonds8

About N-[4-[5-(6-cyclohexa-2,4-dien-1-yldibenzothiophen-1-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-(5,6-didehydronaphthalen-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline

N-[4-[5-(6-cyclohexa-2,4-dien-1-yldibenzothiophen-1-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-(5,6-didehydronaphthalen-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline (PubChem CID 129301012) has the molecular formula C58H45NS and a molecular weight of 788.07 g/mol. Its IUPAC name is N-[4-[5-(6-cyclohexa-2,4-dien-1-yldibenzothiophen-1-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-(5,6-didehydronaphthalen-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline.

Molecular Properties

Compound NameN-[4-[5-(6-cyclohexa-2,4-dien-1-yldibenzothiophen-1-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-(5,6-didehydronaphthalen-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline
PubChem CID129301012
Molecular FormulaC58H45NS
Molecular Weight788.07 g/mol
Exact Mass787.33
IUPAC NameN-[4-[5-(6-cyclohexa-2,4-dien-1-yldibenzothiophen-1-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-(5,6-didehydronaphthalen-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline
SMILESc1ccc2c(-c3ccc(N(C4=CCC(c5ccccc5)C=C4)C4=CCC(C5C=CC=C(c6cccc7sc8c(C9C=CC=CC9)cccc8c67)C5)C=C4)cc3)cccc2c#1
InChIInChI=1S/C58H45NS/c1-3-13-40(14-4-1)41-27-33-48(34-28-41)59(50-37-31-45(32-38-50)52-22-10-18-43-17-7-8-21-51(43)52)49-35-29-42(30-36-49)46-19-9-20-47(39-46)53-23-12-26-56-57(53)55-25-11-24-54(58(55)60-56)44-15-5-2-6-16-44/h1-6,8-15,18-27,29,31-38,41-42,44,46H,16,28,30,39H2
InChIKeyNXQSGNWJKMSMOL-UHFFFAOYSA-N
XLogP15.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.07
LogP ≤ 515.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-[4-[5-(6-cyclohexa-2,4-dien-1-yldibenzothiophen-1-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-(5,6-didehydronaphthalen-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline with MolForge

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Related Compounds

4-[4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]dibenzothiophene
CID 139307562
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)-4-(6-phenyldibenzofuran-2-yl)aniline
CID 129311289
N-(4-dibenzothiophen-4-ylcyclohexa-1,5-dien-1-yl)-5-phenyl-N-(4-phenylnaphthalen-1-yl)-[1]benzofuro[3,2-c]carbazol-2-amine
CID 163742655
4-cyclohexa-2,4-dien-1-yl-N-(4-dibenzofuran-2-ylcyclohexa-1,5-dien-1-yl)-N-(4-dibenzofuran-2-ylphenyl)aniline
CID 144583029
3-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]aniline
CID 167114371
2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4-phenyl-6-[8-[4-[(5R)-5-phenylcyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-8,9-dihydrodibenzothiophen-1-yl]-1,3,5-triazine
CID 166723041
6-cyclohexa-2,4-dien-1-yl-N-[4-(3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-(4-dibenzothiophen-1-ylcyclohexa-1,5-dien-1-yl)-2,3,8,9-tetrahydrodibenzothiophen-4-amine
CID 167397408
N-(4-cyclohexa-2,4-dien-1-ylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline
CID 90087282
4-dibenzothiophen-4-yl-N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]cyclohexa-1,5-dien-1-yl]-N-[4-(9-phenylfluoren-9-yl)phenyl]aniline
CID 144995074
6-N-cyclohexa-1,3-dien-1-yl-2-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-9,10-dinaphthalen-1-yl-2-N-phenyl-6-N-(4-phenylcyclohexa-1,5-dien-1-yl)anthracene-2,6-diamine
CID 89152667
4-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylcyclohexa-1,5-dien-1-yl)-N-(4-tritylphenyl)aniline;4-dibenzothiophen-2-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(3,5-diphenylphenyl)phenyl]aniline;N-(4-dibenzothiophen-4-ylphenyl)-4-(7,8-dihydrodibenzothiophen-4-yl)-N-[4-(3,5-diphenylphenyl)phenyl]aniline
CID 159675474
4-cyclohexa-2,4-dien-1-yl-N-phenyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 118296562

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(6-cyclohexa-2,4-dien-1-yldibenzothiophen-1-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-(5,6-didehydronaphthalen-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline?
The IUPAC name of N-[4-[5-(6-cyclohexa-2,4-dien-1-yldibenzothiophen-1-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-(5,6-didehydronaphthalen-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline (CID 129301012) is N-[4-[5-(6-cyclohexa-2,4-dien-1-yldibenzothiophen-1-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-(5,6-didehydronaphthalen-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline.
What is the SMILES notation for N-[4-[5-(6-cyclohexa-2,4-dien-1-yldibenzothiophen-1-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-(5,6-didehydronaphthalen-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline?
The canonical SMILES for N-[4-[5-(6-cyclohexa-2,4-dien-1-yldibenzothiophen-1-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-(5,6-didehydronaphthalen-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline is c1ccc2c(-c3ccc(N(C4=CCC(c5ccccc5)C=C4)C4=CCC(C5C=CC=C(c6cccc7sc8c(C9C=CC=CC9)cccc8c67)C5)C=C4)cc3)cccc2c#1.
What is the InChIKey of N-[4-[5-(6-cyclohexa-2,4-dien-1-yldibenzothiophen-1-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-(5,6-didehydronaphthalen-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline?
The InChIKey is NXQSGNWJKMSMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45NS/c1-3-13-40(14-4-1)41-27-33-48(34-28-41)59(50-37-31-45(32-38-50)52-22-10-18-43-17-7-8-21-51(43)52)49-35-29-42(30-36-49)46-19-9-20-47(39-46)53-23-12-26-56-57(53)55-25-11-24-54(58(55)60-56)44-15-5-2-6-16-44/h1-6,8-15,18-27,29,31-38,41-42,44,46H,16,28,30,39H2.
What are the key properties of N-[4-[5-(6-cyclohexa-2,4-dien-1-yldibenzothiophen-1-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-(5,6-didehydronaphthalen-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline?
N-[4-[5-(6-cyclohexa-2,4-dien-1-yldibenzothiophen-1-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-(5,6-didehydronaphthalen-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline has a molecular weight of 788.07 g/mol, XLogP of 15.63, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(6-cyclohexa-2,4-dien-1-yldibenzothiophen-1-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-(5,6-didehydronaphthalen-1-yl)-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline is sourced from PubChem (CID 129301012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).