6-[1-[4-[1-(6-hydroxypyren-1-yl)prop-2-ynyl]phenyl]prop-2-ynyl]pyren-1-ol

C44H26O2 — CID 172503543

IUPAC6-[1-[4-[1-(6-hydroxypyren-1-yl)prop-2-ynyl]phenyl]prop-2-ynyl]pyren-1-ol
SMILESC#CC(c1ccc(C(C#C)c2ccc3ccc4c(O)ccc5ccc2c3c54)cc1)c1ccc2ccc3c(O)ccc4ccc1c2c43
InChIInChI=1S/C44H26O2/c1-3-31(33-17-9-27-13-21-37-39(45)23-15-29-11-19-35(33)41(27)43(29)37)25-5-7-26(8-6-25)32(4-2)34-18-10-28-14-22-38-40(46)24-16-30-12-20-36(34)42(28)44(30)38/h1-2,5-24,31-32,45-46H
InChIKeyNOCCLBRRORJXHI-UHFFFAOYSA-N
MW586.69 g/mol
LogP10.42
Rot. Bonds4

About 6-[1-[4-[1-(6-hydroxypyren-1-yl)prop-2-ynyl]phenyl]prop-2-ynyl]pyren-1-ol

6-[1-[4-[1-(6-hydroxypyren-1-yl)prop-2-ynyl]phenyl]prop-2-ynyl]pyren-1-ol (PubChem CID 172503543) has the molecular formula C44H26O2 and a molecular weight of 586.69 g/mol. Its IUPAC name is 6-[1-[4-[1-(6-hydroxypyren-1-yl)prop-2-ynyl]phenyl]prop-2-ynyl]pyren-1-ol.

Molecular Properties

Compound Name6-[1-[4-[1-(6-hydroxypyren-1-yl)prop-2-ynyl]phenyl]prop-2-ynyl]pyren-1-ol
PubChem CID172503543
Molecular FormulaC44H26O2
Molecular Weight586.69 g/mol
Exact Mass586.19
IUPAC Name6-[1-[4-[1-(6-hydroxypyren-1-yl)prop-2-ynyl]phenyl]prop-2-ynyl]pyren-1-ol
SMILESC#CC(c1ccc(C(C#C)c2ccc3ccc4c(O)ccc5ccc2c3c54)cc1)c1ccc2ccc3c(O)ccc4ccc1c2c43
InChIInChI=1S/C44H26O2/c1-3-31(33-17-9-27-13-21-37-39(45)23-15-29-11-19-35(33)41(27)43(29)37)25-5-7-26(8-6-25)32(4-2)34-18-10-28-14-22-38-40(46)24-16-30-12-20-36(34)42(28)44(30)38/h1-2,5-24,31-32,45-46H
InChIKeyNOCCLBRRORJXHI-UHFFFAOYSA-N
XLogP10.42
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 510.42
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-[1-(6-hydroxypyren-1-yl)prop-2-ynyl]phenyl]prop-2-ynyl]pyren-1-ol?
The IUPAC name of 6-[1-[4-[1-(6-hydroxypyren-1-yl)prop-2-ynyl]phenyl]prop-2-ynyl]pyren-1-ol (CID 172503543) is 6-[1-[4-[1-(6-hydroxypyren-1-yl)prop-2-ynyl]phenyl]prop-2-ynyl]pyren-1-ol.
What is the SMILES notation for 6-[1-[4-[1-(6-hydroxypyren-1-yl)prop-2-ynyl]phenyl]prop-2-ynyl]pyren-1-ol?
The canonical SMILES for 6-[1-[4-[1-(6-hydroxypyren-1-yl)prop-2-ynyl]phenyl]prop-2-ynyl]pyren-1-ol is C#CC(c1ccc(C(C#C)c2ccc3ccc4c(O)ccc5ccc2c3c54)cc1)c1ccc2ccc3c(O)ccc4ccc1c2c43.
What is the InChIKey of 6-[1-[4-[1-(6-hydroxypyren-1-yl)prop-2-ynyl]phenyl]prop-2-ynyl]pyren-1-ol?
The InChIKey is NOCCLBRRORJXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26O2/c1-3-31(33-17-9-27-13-21-37-39(45)23-15-29-11-19-35(33)41(27)43(29)37)25-5-7-26(8-6-25)32(4-2)34-18-10-28-14-22-38-40(46)24-16-30-12-20-36(34)42(28)44(30)38/h1-2,5-24,31-32,45-46H.
What are the key properties of 6-[1-[4-[1-(6-hydroxypyren-1-yl)prop-2-ynyl]phenyl]prop-2-ynyl]pyren-1-ol?
6-[1-[4-[1-(6-hydroxypyren-1-yl)prop-2-ynyl]phenyl]prop-2-ynyl]pyren-1-ol has a molecular weight of 586.69 g/mol, XLogP of 10.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[4-[1-(6-hydroxypyren-1-yl)prop-2-ynyl]phenyl]prop-2-ynyl]pyren-1-ol is sourced from PubChem (CID 172503543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).