1-ethynyl-6-[2-[8-[2-(6-ethynylpyren-1-yl)ethynyl]naphthalen-1-yl]ethynyl]pyrene

C50H24 — CID 102133431

IUPAC1-ethynyl-6-[2-[8-[2-(6-ethynylpyren-1-yl)ethynyl]naphthalen-1-yl]ethynyl]pyrene
SMILESC#Cc1ccc2ccc3c(C#Cc4cccc5cccc(C#Cc6ccc7ccc8c(C#C)ccc9ccc6c7c98)c45)ccc4ccc1c2c43
InChIInChI=1S/C50H24/c1-3-31-11-17-38-25-29-44-33(15-21-40-23-27-42(31)47(38)49(40)44)13-19-36-9-5-7-35-8-6-10-37(46(35)36)20-14-34-16-22-41-24-28-43-32(4-2)12-18-39-26-30-45(34)50(41)48(39)43/h1-2,5-12,15-18,21-30H
InChIKeyIHKRCSZCVBWTPD-UHFFFAOYSA-N
MW624.74 g/mol
LogP11.40
Rot. Bonds

About 1-ethynyl-6-[2-[8-[2-(6-ethynylpyren-1-yl)ethynyl]naphthalen-1-yl]ethynyl]pyrene

1-ethynyl-6-[2-[8-[2-(6-ethynylpyren-1-yl)ethynyl]naphthalen-1-yl]ethynyl]pyrene (PubChem CID 102133431) has the molecular formula C50H24 and a molecular weight of 624.74 g/mol. Its IUPAC name is 1-ethynyl-6-[2-[8-[2-(6-ethynylpyren-1-yl)ethynyl]naphthalen-1-yl]ethynyl]pyrene.

Molecular Properties

Compound Name1-ethynyl-6-[2-[8-[2-(6-ethynylpyren-1-yl)ethynyl]naphthalen-1-yl]ethynyl]pyrene
PubChem CID102133431
Molecular FormulaC50H24
Molecular Weight624.74 g/mol
Exact Mass624.19
IUPAC Name1-ethynyl-6-[2-[8-[2-(6-ethynylpyren-1-yl)ethynyl]naphthalen-1-yl]ethynyl]pyrene
SMILESC#Cc1ccc2ccc3c(C#Cc4cccc5cccc(C#Cc6ccc7ccc8c(C#C)ccc9ccc6c7c98)c45)ccc4ccc1c2c43
InChIInChI=1S/C50H24/c1-3-31-11-17-38-25-29-44-33(15-21-40-23-27-42(31)47(38)49(40)44)13-19-36-9-5-7-35-8-6-10-37(46(35)36)20-14-34-16-22-41-24-28-43-32(4-2)12-18-39-26-30-45(34)50(41)48(39)43/h1-2,5-12,15-18,21-30H
InChIKeyIHKRCSZCVBWTPD-UHFFFAOYSA-N
XLogP11.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-[2-(4-ethynyl-2,3-dimethoxyphenyl)ethynyl]pyrene
CID 71445132
1,8-diethynylpyrene
CID 53420148
1,6-bis[2-(4-ethynyl-2,3-dihexoxyphenyl)ethynyl]pyrene
CID 102251727
4-(2-pyren-1-ylethynyl)benzonitrile
CID 53231628
3-[2-[3,5-bis[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]perylene
CID 101447774
4-(2-pyren-4-ylethynyl)pyrene
CID 86240868
12-ethynylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 102419347
4,8-diethynylnaphthalen-1-amine
CID 22338949
1-(2-phenylethynyl)pyrene;propane-1,2,3-triol
CID 87669924
1-ethynyl-8-methylnaphthalene
CID 71370768
4-[2-[6-(2-pyridin-4-ylethynyl)pyren-1-yl]ethynyl]pyridine
CID 132518706
1,3-dimethyl-1,3-bis[4-(2-pyren-1-ylethynyl)phenyl]urea
CID 102034544

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-6-[2-[8-[2-(6-ethynylpyren-1-yl)ethynyl]naphthalen-1-yl]ethynyl]pyrene?
The IUPAC name of 1-ethynyl-6-[2-[8-[2-(6-ethynylpyren-1-yl)ethynyl]naphthalen-1-yl]ethynyl]pyrene (CID 102133431) is 1-ethynyl-6-[2-[8-[2-(6-ethynylpyren-1-yl)ethynyl]naphthalen-1-yl]ethynyl]pyrene.
What is the SMILES notation for 1-ethynyl-6-[2-[8-[2-(6-ethynylpyren-1-yl)ethynyl]naphthalen-1-yl]ethynyl]pyrene?
The canonical SMILES for 1-ethynyl-6-[2-[8-[2-(6-ethynylpyren-1-yl)ethynyl]naphthalen-1-yl]ethynyl]pyrene is C#Cc1ccc2ccc3c(C#Cc4cccc5cccc(C#Cc6ccc7ccc8c(C#C)ccc9ccc6c7c98)c45)ccc4ccc1c2c43.
What is the InChIKey of 1-ethynyl-6-[2-[8-[2-(6-ethynylpyren-1-yl)ethynyl]naphthalen-1-yl]ethynyl]pyrene?
The InChIKey is IHKRCSZCVBWTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H24/c1-3-31-11-17-38-25-29-44-33(15-21-40-23-27-42(31)47(38)49(40)44)13-19-36-9-5-7-35-8-6-10-37(46(35)36)20-14-34-16-22-41-24-28-43-32(4-2)12-18-39-26-30-45(34)50(41)48(39)43/h1-2,5-12,15-18,21-30H.
What are the key properties of 1-ethynyl-6-[2-[8-[2-(6-ethynylpyren-1-yl)ethynyl]naphthalen-1-yl]ethynyl]pyrene?
1-ethynyl-6-[2-[8-[2-(6-ethynylpyren-1-yl)ethynyl]naphthalen-1-yl]ethynyl]pyrene has a molecular weight of 624.74 g/mol, XLogP of 11.40, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-6-[2-[8-[2-(6-ethynylpyren-1-yl)ethynyl]naphthalen-1-yl]ethynyl]pyrene is sourced from PubChem (CID 102133431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).