cyclohexa-1,5-dien-1-yl-[4-[3-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]phenyl]-1,4-diphenylnaphthalen-2-yl]phenyl]-diphenyl-λ4-sulfane

C70H56S2 — CID 143539811

IUPACcyclohexa-1,5-dien-1-yl-[4-[3-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]phenyl]-1,4-diphenylnaphthalen-2-yl]phenyl]-diphenyl-λ4-sulfane
SMILESC=C/C=C(\C=C)S(c1ccccc1)(c1ccccc1)c1ccc(-c2c(-c3ccc(S(C4=CCCC=C4)(c4ccccc4)c4ccccc4)cc3)c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc1
InChIInChI=1S/C70H56S2/c1-3-28-57(4-2)71(58-33-16-7-17-34-58,59-35-18-8-19-36-59)63-49-45-55(46-50-63)69-67(53-29-12-5-13-30-53)65-43-26-27-44-66(65)68(54-31-14-6-15-32-54)70(69)56-47-51-64(52-48-56)72(60-37-20-9-21-38-60,61-39-22-10-23-40-61)62-41-24-11-25-42-62/h3-10,12-24,26-52H,1-2,11,25H2/b57-28+
InChIKeyIGLOSGNYLMBORV-QDXYGRMPSA-N
MW961.35 g/mol
LogP20.56
Rot. Bonds14

About cyclohexa-1,5-dien-1-yl-[4-[3-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]phenyl]-1,4-diphenylnaphthalen-2-yl]phenyl]-diphenyl-λ4-sulfane

cyclohexa-1,5-dien-1-yl-[4-[3-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]phenyl]-1,4-diphenylnaphthalen-2-yl]phenyl]-diphenyl-λ4-sulfane (PubChem CID 143539811) has the molecular formula C70H56S2 and a molecular weight of 961.35 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-yl-[4-[3-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]phenyl]-1,4-diphenylnaphthalen-2-yl]phenyl]-diphenyl-λ4-sulfane.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-yl-[4-[3-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]phenyl]-1,4-diphenylnaphthalen-2-yl]phenyl]-diphenyl-λ4-sulfane
PubChem CID143539811
Molecular FormulaC70H56S2
Molecular Weight961.35 g/mol
Exact Mass960.38
IUPAC Namecyclohexa-1,5-dien-1-yl-[4-[3-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]phenyl]-1,4-diphenylnaphthalen-2-yl]phenyl]-diphenyl-λ4-sulfane
SMILESC=C/C=C(\C=C)S(c1ccccc1)(c1ccccc1)c1ccc(-c2c(-c3ccc(S(C4=CCCC=C4)(c4ccccc4)c4ccccc4)cc3)c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc1
InChIInChI=1S/C70H56S2/c1-3-28-57(4-2)71(58-33-16-7-17-34-58,59-35-18-8-19-36-59)63-49-45-55(46-50-63)69-67(53-29-12-5-13-30-53)65-43-26-27-44-66(65)68(54-31-14-6-15-32-54)70(69)56-47-51-64(52-48-56)72(60-37-20-9-21-38-60,61-39-22-10-23-40-61)62-41-24-11-25-42-62/h3-10,12-24,26-52H,1-2,11,25H2/b57-28+
InChIKeyIGLOSGNYLMBORV-QDXYGRMPSA-N
XLogP20.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.35
LogP ≤ 520.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

cyclohexa-1,5-dien-1-yl-[9-(4-fluorophenyl)-6-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]carbazol-3-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-phenyl-λ4-sulfane;ethane
CID 143974787
1-cyclohexa-1,5-dien-1-yl-2-[4-[3-cyclohexa-1,5-dien-1-yl-2-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-3,4-diphenylbenzene
CID 172627543
bis[(3E)-hexa-1,3,5-trien-3-yl]-methyl-phenyl-λ4-sulfane
CID 142310236
1-N-cyclohexa-1,5-dien-1-yl-4-N-[5,8-diphenyl-6,7-bis[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]naphthalen-2-yl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 163885983
N-cyclohexa-1,5-dien-1-yl-3-[2-[3-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 145117481
1-[4-[3,4-bis(4-methoxyphenyl)-2,5,6-triphenylphenyl]phenyl]-3-cyclohexa-1,5-dien-1-yl-4,5-bis(4-methoxyphenyl)-2,6-diphenylbenzene
CID 142382583
1-[(E)-2-cyclohexa-1,5-dien-1-yl-2-phenylethenyl]-4-[4-(2,2-diphenylethenyl)phenyl]benzene
CID 140884240
N-fluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfonylbenzenesulfonamide
CID 145127504
cyclohexa-1,5-dien-1-ylbenzene;methane
CID 156791104
9,10-diphenylanthracene;ethane;prop-1-ene
CID 90840257
(5,6,7,8-tetraphenylnaphthalen-2-yl)boronic acid
CID 156787902
6-chloro-3-cyclohexa-1,5-dien-1-yl-4-phenyl-1H-quinolin-2-one
CID 142993457

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-yl-[4-[3-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]phenyl]-1,4-diphenylnaphthalen-2-yl]phenyl]-diphenyl-λ4-sulfane?
The IUPAC name of cyclohexa-1,5-dien-1-yl-[4-[3-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]phenyl]-1,4-diphenylnaphthalen-2-yl]phenyl]-diphenyl-λ4-sulfane (CID 143539811) is cyclohexa-1,5-dien-1-yl-[4-[3-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]phenyl]-1,4-diphenylnaphthalen-2-yl]phenyl]-diphenyl-λ4-sulfane.
What is the SMILES notation for cyclohexa-1,5-dien-1-yl-[4-[3-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]phenyl]-1,4-diphenylnaphthalen-2-yl]phenyl]-diphenyl-λ4-sulfane?
The canonical SMILES for cyclohexa-1,5-dien-1-yl-[4-[3-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]phenyl]-1,4-diphenylnaphthalen-2-yl]phenyl]-diphenyl-λ4-sulfane is C=C/C=C(\C=C)S(c1ccccc1)(c1ccccc1)c1ccc(-c2c(-c3ccc(S(C4=CCCC=C4)(c4ccccc4)c4ccccc4)cc3)c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc1.
What is the InChIKey of cyclohexa-1,5-dien-1-yl-[4-[3-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]phenyl]-1,4-diphenylnaphthalen-2-yl]phenyl]-diphenyl-λ4-sulfane?
The InChIKey is IGLOSGNYLMBORV-QDXYGRMPSA-N. The full InChI is InChI=1S/C70H56S2/c1-3-28-57(4-2)71(58-33-16-7-17-34-58,59-35-18-8-19-36-59)63-49-45-55(46-50-63)69-67(53-29-12-5-13-30-53)65-43-26-27-44-66(65)68(54-31-14-6-15-32-54)70(69)56-47-51-64(52-48-56)72(60-37-20-9-21-38-60,61-39-22-10-23-40-61)62-41-24-11-25-42-62/h3-10,12-24,26-52H,1-2,11,25H2/b57-28+.
What are the key properties of cyclohexa-1,5-dien-1-yl-[4-[3-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]phenyl]-1,4-diphenylnaphthalen-2-yl]phenyl]-diphenyl-λ4-sulfane?
cyclohexa-1,5-dien-1-yl-[4-[3-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]phenyl]-1,4-diphenylnaphthalen-2-yl]phenyl]-diphenyl-λ4-sulfane has a molecular weight of 961.35 g/mol, XLogP of 20.56, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-yl-[4-[3-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]phenyl]-1,4-diphenylnaphthalen-2-yl]phenyl]-diphenyl-λ4-sulfane is sourced from PubChem (CID 143539811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).