1-[4-[2-[6-[hydroxy(pyren-1-yl)methyl]pyren-1-yl]ethynyl]phenyl]pentan-1-one

C46H32O2 — CID 177419801

IUPAC1-[4-[2-[6-[hydroxy(pyren-1-yl)methyl]pyren-1-yl]ethynyl]phenyl]pentan-1-one
SMILESCCCCC(=O)c1ccc(C#Cc2ccc3ccc4c(C(O)c5ccc6ccc7cccc8ccc5c6c78)ccc5ccc2c3c54)cc1
InChIInChI=1S/C46H32O2/c1-2-3-7-41(47)30-12-9-28(10-13-30)8-11-29-14-15-33-20-25-38-40(27-22-35-18-23-36(29)43(33)45(35)38)46(48)39-26-21-34-17-16-31-5-4-6-32-19-24-37(39)44(34)42(31)32/h4-6,9-10,12-27,46,48H,2-3,7H2,1H3
InChIKeyPONRZBXCIBCYET-UHFFFAOYSA-N
MW616.76 g/mol
LogP11.34
Rot. Bonds6

About 1-[4-[2-[6-[hydroxy(pyren-1-yl)methyl]pyren-1-yl]ethynyl]phenyl]pentan-1-one

1-[4-[2-[6-[hydroxy(pyren-1-yl)methyl]pyren-1-yl]ethynyl]phenyl]pentan-1-one (PubChem CID 177419801) has the molecular formula C46H32O2 and a molecular weight of 616.76 g/mol. Its IUPAC name is 1-[4-[2-[6-[hydroxy(pyren-1-yl)methyl]pyren-1-yl]ethynyl]phenyl]pentan-1-one.

Molecular Properties

Compound Name1-[4-[2-[6-[hydroxy(pyren-1-yl)methyl]pyren-1-yl]ethynyl]phenyl]pentan-1-one
PubChem CID177419801
Molecular FormulaC46H32O2
Molecular Weight616.76 g/mol
Exact Mass616.24
IUPAC Name1-[4-[2-[6-[hydroxy(pyren-1-yl)methyl]pyren-1-yl]ethynyl]phenyl]pentan-1-one
SMILESCCCCC(=O)c1ccc(C#Cc2ccc3ccc4c(C(O)c5ccc6ccc7cccc8ccc5c6c78)ccc5ccc2c3c54)cc1
InChIInChI=1S/C46H32O2/c1-2-3-7-41(47)30-12-9-28(10-13-30)8-11-29-14-15-33-20-25-38-40(27-22-35-18-23-36(29)43(33)45(35)38)46(48)39-26-21-34-17-16-31-5-4-6-32-19-24-37(39)44(34)42(31)32/h4-6,9-10,12-27,46,48H,2-3,7H2,1H3
InChIKeyPONRZBXCIBCYET-UHFFFAOYSA-N
XLogP11.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.76
LogP ≤ 511.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-1,3-bis[4-(2-pyren-1-ylethynyl)phenyl]urea
CID 102034544
4-(2-pyren-1-ylethynyl)benzonitrile
CID 53231628
1-(2-phenylethynyl)pyrene;propane-1,2,3-triol
CID 87669924
1,8-bis[2-(4-propylphenyl)ethynyl]pyrene
CID 71535453
1-[2-[7-[2-[7-[2-[9,9-diheptyl-7-(2-pyren-1-ylethynyl)fluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]-9,9-diheptylfluoren-2-yl]ethynyl]pyrene
CID 23656651
pyren-1-yl pentanoate
CID 174878717
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one
CID 159955526
(1R,2S)-1-amino-1-pyren-1-ylhexan-2-ol;hydrochloride
CID 171266345
ethane;1-phenylpentan-1-one
CID 143728184
[1-methoxy-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl]oxy-methylphosphinic acid
CID 102136776
3-hex-1-ynylperylene
CID 11013017
(2,5-dioxopyrrol-1-yl) 3-[4-[2-[6-[2-[4-[3-(2,5-dioxopyrrol-1-yl)oxy-3-oxopropyl]phenyl]ethynyl]pyren-1-yl]ethynyl]phenyl]propanoate
CID 11721827

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[6-[hydroxy(pyren-1-yl)methyl]pyren-1-yl]ethynyl]phenyl]pentan-1-one?
The IUPAC name of 1-[4-[2-[6-[hydroxy(pyren-1-yl)methyl]pyren-1-yl]ethynyl]phenyl]pentan-1-one (CID 177419801) is 1-[4-[2-[6-[hydroxy(pyren-1-yl)methyl]pyren-1-yl]ethynyl]phenyl]pentan-1-one.
What is the SMILES notation for 1-[4-[2-[6-[hydroxy(pyren-1-yl)methyl]pyren-1-yl]ethynyl]phenyl]pentan-1-one?
The canonical SMILES for 1-[4-[2-[6-[hydroxy(pyren-1-yl)methyl]pyren-1-yl]ethynyl]phenyl]pentan-1-one is CCCCC(=O)c1ccc(C#Cc2ccc3ccc4c(C(O)c5ccc6ccc7cccc8ccc5c6c78)ccc5ccc2c3c54)cc1.
What is the InChIKey of 1-[4-[2-[6-[hydroxy(pyren-1-yl)methyl]pyren-1-yl]ethynyl]phenyl]pentan-1-one?
The InChIKey is PONRZBXCIBCYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32O2/c1-2-3-7-41(47)30-12-9-28(10-13-30)8-11-29-14-15-33-20-25-38-40(27-22-35-18-23-36(29)43(33)45(35)38)46(48)39-26-21-34-17-16-31-5-4-6-32-19-24-37(39)44(34)42(31)32/h4-6,9-10,12-27,46,48H,2-3,7H2,1H3.
What are the key properties of 1-[4-[2-[6-[hydroxy(pyren-1-yl)methyl]pyren-1-yl]ethynyl]phenyl]pentan-1-one?
1-[4-[2-[6-[hydroxy(pyren-1-yl)methyl]pyren-1-yl]ethynyl]phenyl]pentan-1-one has a molecular weight of 616.76 g/mol, XLogP of 11.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[6-[hydroxy(pyren-1-yl)methyl]pyren-1-yl]ethynyl]phenyl]pentan-1-one is sourced from PubChem (CID 177419801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).