10-(6-but-2-ynoxynaphthalen-2-yl)-10-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10-oxoanthracen-9-yl]phenyl]sulfanylphenyl]anthracen-9-one

C68H46O4S — CID 153299467

IUPAC10-(6-but-2-ynoxynaphthalen-2-yl)-10-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10-oxoanthracen-9-yl]phenyl]sulfanylphenyl]anthracen-9-one
SMILESCC#CCOc1ccc2cc(C3(c4ccc(Sc5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7C(=O)c7ccccc76)cc5)cc4)c4ccccc4C(=O)c4ccccc43)ccc2c1
InChIInChI=1S/C68H46O4S/c1-3-5-39-71-53-33-25-45-41-51(27-23-47(45)43-53)67(61-19-11-7-15-57(61)65(69)58-16-8-12-20-62(58)67)49-29-35-55(36-30-49)73-56-37-31-50(32-38-56)68(52-28-24-48-44-54(72-40-6-4-2)34-26-46(48)42-52)63-21-13-9-17-59(63)66(70)60-18-10-14-22-64(60)68/h7-38,41-44H,39-40H2,1-2H3
InChIKeyMIRHSFNRJLSUQQ-UHFFFAOYSA-N
MW959.18 g/mol
LogP14.80
Rot. Bonds10

About 10-(6-but-2-ynoxynaphthalen-2-yl)-10-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10-oxoanthracen-9-yl]phenyl]sulfanylphenyl]anthracen-9-one

10-(6-but-2-ynoxynaphthalen-2-yl)-10-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10-oxoanthracen-9-yl]phenyl]sulfanylphenyl]anthracen-9-one (PubChem CID 153299467) has the molecular formula C68H46O4S and a molecular weight of 959.18 g/mol. Its IUPAC name is 10-(6-but-2-ynoxynaphthalen-2-yl)-10-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10-oxoanthracen-9-yl]phenyl]sulfanylphenyl]anthracen-9-one.

Molecular Properties

Compound Name10-(6-but-2-ynoxynaphthalen-2-yl)-10-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10-oxoanthracen-9-yl]phenyl]sulfanylphenyl]anthracen-9-one
PubChem CID153299467
Molecular FormulaC68H46O4S
Molecular Weight959.18 g/mol
Exact Mass958.31
IUPAC Name10-(6-but-2-ynoxynaphthalen-2-yl)-10-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10-oxoanthracen-9-yl]phenyl]sulfanylphenyl]anthracen-9-one
SMILESCC#CCOc1ccc2cc(C3(c4ccc(Sc5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7C(=O)c7ccccc76)cc5)cc4)c4ccccc4C(=O)c4ccccc43)ccc2c1
InChIInChI=1S/C68H46O4S/c1-3-5-39-71-53-33-25-45-41-51(27-23-47(45)43-53)67(61-19-11-7-15-57(61)65(69)58-16-8-12-20-62(58)67)49-29-35-55(36-30-49)73-56-37-31-50(32-38-56)68(52-28-24-48-44-54(72-40-6-4-2)34-26-46(48)42-52)63-21-13-9-17-59(63)66(70)60-18-10-14-22-64(60)68/h7-38,41-44H,39-40H2,1-2H3
InChIKeyMIRHSFNRJLSUQQ-UHFFFAOYSA-N
XLogP14.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.18
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 10-(6-but-2-ynoxynaphthalen-2-yl)-10-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10-oxoanthracen-9-yl]phenyl]sulfanylphenyl]anthracen-9-one with MolForge

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Related Compounds

7-[(2,6-Dimethylphenyl)methoxy]-4-(4-methylsulfonylphenyl)naphthalene-2-carboxylic acid
CID 42630803
Anthra(9,1,2-cde)benzo(rst)pentaphene-5,10-dione, 16,17-bis(decyloxy)-
CID 172825
4-[2,2-dimethyl-4-(5-methylthiophen-2-yl)benzo[g]chromen-7-yl]benzoic acid;4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
CID 44377454
5,5-Difluoro-5-(phenylsulfonyl)pentyl 6-(3-((3r,5r,7r)-adamantan-1-yl)-4-methoxyphenyl)-2-naphthoate
CID 163297716
16,17-Bis(octyloxy)anthra(9,1,2-cde)benzo(rst)pentaphene-5,10-dione
CID 16217791
16,17-Diethoxyviolanthrene-5,10-dione
CID 80966
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-methyl-3-(4-sulfanylbenzoyl)phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 58693255
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-methyl-3-[4-(oxan-2-ylsulfanyl)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 58693258
CID 58693268
CID 58693268
[3-[5-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenyl]butoxy]phenyl]propan-2-yl]phenoxy]benzoyl]phenyl]-2-methylbenzoyl]phenyl] hydrogen sulfite
CID 58795320
1-[4-[4-[4-(4-Ethoxyphenyl)cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione
CID 59690932
[4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-[4-[4-[4-[4-(4-methylphenyl)sulfanylphenyl]-2-[4-(4-phenoxyphenoxy)benzoyl]phenyl]benzoyl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 60119343

Frequently Asked Questions

What is the IUPAC name of 10-(6-but-2-ynoxynaphthalen-2-yl)-10-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10-oxoanthracen-9-yl]phenyl]sulfanylphenyl]anthracen-9-one?
The IUPAC name of 10-(6-but-2-ynoxynaphthalen-2-yl)-10-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10-oxoanthracen-9-yl]phenyl]sulfanylphenyl]anthracen-9-one (CID 153299467) is 10-(6-but-2-ynoxynaphthalen-2-yl)-10-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10-oxoanthracen-9-yl]phenyl]sulfanylphenyl]anthracen-9-one.
What is the SMILES notation for 10-(6-but-2-ynoxynaphthalen-2-yl)-10-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10-oxoanthracen-9-yl]phenyl]sulfanylphenyl]anthracen-9-one?
The canonical SMILES for 10-(6-but-2-ynoxynaphthalen-2-yl)-10-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10-oxoanthracen-9-yl]phenyl]sulfanylphenyl]anthracen-9-one is CC#CCOc1ccc2cc(C3(c4ccc(Sc5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7C(=O)c7ccccc76)cc5)cc4)c4ccccc4C(=O)c4ccccc43)ccc2c1.
What is the InChIKey of 10-(6-but-2-ynoxynaphthalen-2-yl)-10-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10-oxoanthracen-9-yl]phenyl]sulfanylphenyl]anthracen-9-one?
The InChIKey is MIRHSFNRJLSUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H46O4S/c1-3-5-39-71-53-33-25-45-41-51(27-23-47(45)43-53)67(61-19-11-7-15-57(61)65(69)58-16-8-12-20-62(58)67)49-29-35-55(36-30-49)73-56-37-31-50(32-38-56)68(52-28-24-48-44-54(72-40-6-4-2)34-26-46(48)42-52)63-21-13-9-17-59(63)66(70)60-18-10-14-22-64(60)68/h7-38,41-44H,39-40H2,1-2H3.
What are the key properties of 10-(6-but-2-ynoxynaphthalen-2-yl)-10-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10-oxoanthracen-9-yl]phenyl]sulfanylphenyl]anthracen-9-one?
10-(6-but-2-ynoxynaphthalen-2-yl)-10-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10-oxoanthracen-9-yl]phenyl]sulfanylphenyl]anthracen-9-one has a molecular weight of 959.18 g/mol, XLogP of 14.80, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(6-but-2-ynoxynaphthalen-2-yl)-10-[4-[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10-oxoanthracen-9-yl]phenyl]sulfanylphenyl]anthracen-9-one is sourced from PubChem (CID 153299467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).