2-[2-(1,2-dihydroacenaphthylen-5-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol

C40H34O2 — CID 58261444

IUPAC2-[2-(1,2-dihydroacenaphthylen-5-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol
SMILESCC(C)(O)c1cc(-c2ccc3ccc4cccc5ccc2c3c45)c(C(C)(C)O)cc1-c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C40H34O2/c1-39(2,41)34-22-33(29-19-16-27-14-12-24-7-5-8-25-17-20-31(29)38(27)37(24)25)35(40(3,4)42)21-32(34)28-18-15-26-13-11-23-9-6-10-30(28)36(23)26/h5-10,12,14-22,41-42H,11,13H2,1-4H3
InChIKeyCYXRXVWMFAFNCD-UHFFFAOYSA-N
MW546.71 g/mol
LogP9.62
Rot. Bonds4

About 2-[2-(1,2-dihydroacenaphthylen-5-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol

2-[2-(1,2-dihydroacenaphthylen-5-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol (PubChem CID 58261444) has the molecular formula C40H34O2 and a molecular weight of 546.71 g/mol. Its IUPAC name is 2-[2-(1,2-dihydroacenaphthylen-5-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-(1,2-dihydroacenaphthylen-5-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol
PubChem CID58261444
Molecular FormulaC40H34O2
Molecular Weight546.71 g/mol
Exact Mass546.26
IUPAC Name2-[2-(1,2-dihydroacenaphthylen-5-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol
SMILESCC(C)(O)c1cc(-c2ccc3ccc4cccc5ccc2c3c45)c(C(C)(C)O)cc1-c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C40H34O2/c1-39(2,41)34-22-33(29-19-16-27-14-12-24-7-5-8-25-17-20-31(29)38(27)37(24)25)35(40(3,4)42)21-32(34)28-18-15-26-13-11-23-9-6-10-30(28)36(23)26/h5-10,12,14-22,41-42H,11,13H2,1-4H3
InChIKeyCYXRXVWMFAFNCD-UHFFFAOYSA-N
XLogP9.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 59.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(9,10-diphenylanthracen-2-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol
CID 58261371
2-[5-fluoranthen-3-yl-4-(2-hydroxypropan-2-yl)-2-naphthalen-1-ylphenyl]propan-2-ol
CID 58261454
1,8-di(pyren-1-yl)pyrene
CID 58915622
1-pyren-4-ylpyrene
CID 71343129
7-tert-butyl-3,3-dimethyl-6-pyren-1-ylhexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene
CID 123245824
1-(2,5-dimethyl-4-pyren-1-ylphenyl)pyrene;phosphane
CID 160688990
1-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 71414007
1,5-di(phenanthren-9-yl)pyrene
CID 155759767
6-(7-tert-butylpyren-1-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene
CID 59845238
2-(1,2-dihydroacenaphthylen-5-yl)aniline
CID 114939446
2-(4-methyl-5-naphthalen-1-yl-2-phenylphenyl)propan-2-ol
CID 118360843
1-(4-bromonaphthalen-1-yl)-7-tert-butylpyrene
CID 87390184

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2-dihydroacenaphthylen-5-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol?
The IUPAC name of 2-[2-(1,2-dihydroacenaphthylen-5-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol (CID 58261444) is 2-[2-(1,2-dihydroacenaphthylen-5-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol.
What is the SMILES notation for 2-[2-(1,2-dihydroacenaphthylen-5-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol?
The canonical SMILES for 2-[2-(1,2-dihydroacenaphthylen-5-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol is CC(C)(O)c1cc(-c2ccc3ccc4cccc5ccc2c3c45)c(C(C)(C)O)cc1-c1ccc2c3c(cccc13)CC2.
What is the InChIKey of 2-[2-(1,2-dihydroacenaphthylen-5-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol?
The InChIKey is CYXRXVWMFAFNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34O2/c1-39(2,41)34-22-33(29-19-16-27-14-12-24-7-5-8-25-17-20-31(29)38(27)37(24)25)35(40(3,4)42)21-32(34)28-18-15-26-13-11-23-9-6-10-30(28)36(23)26/h5-10,12,14-22,41-42H,11,13H2,1-4H3.
What are the key properties of 2-[2-(1,2-dihydroacenaphthylen-5-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol?
2-[2-(1,2-dihydroacenaphthylen-5-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol has a molecular weight of 546.71 g/mol, XLogP of 9.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2-dihydroacenaphthylen-5-yl)-4-(2-hydroxypropan-2-yl)-5-pyren-1-ylphenyl]propan-2-ol is sourced from PubChem (CID 58261444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).