4-pyren-1-yltetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol

C32H18O2 — CID 123745545

IUPAC4-pyren-1-yltetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol
SMILESOc1c(O)c2c3ccccc3c1c1ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc12
InChIInChI=1S/C32H18O2/c33-31-29-22-6-1-2-7-23(22)30(32(31)34)26-16-20(12-15-25(26)29)21-13-10-19-9-8-17-4-3-5-18-11-14-24(21)28(19)27(17)18/h1-16,33-34H
InChIKeyIEPXPNDKRFDAFO-UHFFFAOYSA-N
MW434.49 g/mol
LogP8.56
Rot. Bonds1

About 4-pyren-1-yltetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol

4-pyren-1-yltetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol (PubChem CID 123745545) has the molecular formula C32H18O2 and a molecular weight of 434.49 g/mol. Its IUPAC name is 4-pyren-1-yltetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol.

Molecular Properties

Compound Name4-pyren-1-yltetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol
PubChem CID123745545
Molecular FormulaC32H18O2
Molecular Weight434.49 g/mol
Exact Mass434.13
IUPAC Name4-pyren-1-yltetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol
SMILESOc1c(O)c2c3ccccc3c1c1ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc12
InChIInChI=1S/C32H18O2/c33-31-29-22-6-1-2-7-23(22)30(32(31)34)26-16-20(12-15-25(26)29)21-13-10-19-9-8-17-4-3-5-18-11-14-24(21)28(19)27(17)18/h1-16,33-34H
InChIKeyIEPXPNDKRFDAFO-UHFFFAOYSA-N
XLogP8.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-pyren-1-yltetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol with MolForge

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Related Compounds

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2-pyren-1-yl-8-(4-pyren-1-ylnaphthalen-1-yl)dibenzothiophene
CID 59758494
19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene
CID 167412019
4-(6-anthracen-2-ylanthracen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol
CID 91087276
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CID 59775997
2-(6-phenanthren-2-ylpyren-1-yl)triphenylene
CID 176846459
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
1-(2-phenyl-5-pyren-1-ylphenyl)pyrene
CID 156656853
1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 167610604

Frequently Asked Questions

What is the IUPAC name of 4-pyren-1-yltetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol?
The IUPAC name of 4-pyren-1-yltetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol (CID 123745545) is 4-pyren-1-yltetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol.
What is the SMILES notation for 4-pyren-1-yltetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol?
The canonical SMILES for 4-pyren-1-yltetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol is Oc1c(O)c2c3ccccc3c1c1ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc12.
What is the InChIKey of 4-pyren-1-yltetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol?
The InChIKey is IEPXPNDKRFDAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18O2/c33-31-29-22-6-1-2-7-23(22)30(32(31)34)26-16-20(12-15-25(26)29)21-13-10-19-9-8-17-4-3-5-18-11-14-24(21)28(19)27(17)18/h1-16,33-34H.
What are the key properties of 4-pyren-1-yltetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol?
4-pyren-1-yltetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol has a molecular weight of 434.49 g/mol, XLogP of 8.56, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyren-1-yltetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol is sourced from PubChem (CID 123745545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).