2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-ol

C16H10O — CID 12986428

IUPAC2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-ol
SMILES[2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c(O)c4c([2H])c([2H])c(c1[2H])c2c34
InChIInChI=1S/C16H10O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H/i1D,2D,3D,4D,5D,6D,7D,8D,9D
InChIKeyBIJNHUAPTJVVNQ-LOIXRAQWSA-N
MW227.31 g/mol
LogP4.29
Rot. Bonds

About 2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-ol

2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-ol (PubChem CID 12986428) has the molecular formula C16H10O and a molecular weight of 227.31 g/mol. Its IUPAC name is 2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-ol.

Molecular Properties

Compound Name2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-ol
PubChem CID12986428
Molecular FormulaC16H10O
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-ol
SMILES[2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c(O)c4c([2H])c([2H])c(c1[2H])c2c34
InChIInChI=1S/C16H10O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H/i1D,2D,3D,4D,5D,6D,7D,8D,9D
InChIKeyBIJNHUAPTJVVNQ-LOIXRAQWSA-N
XLogP4.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2,4,5,7,8,10,11,13,14,15,22-dodecadeuteriohexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
CID 12073192
trimethyl-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)oxysilane
CID 141327180
[2,4,6-trideuterio-3,5-bis(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]boronic acid
CID 156890422
1,2,3,4,5,6,7,8,9,10,11,12-dodecadeuteriocoronene
CID 91749410
1,2,3,4,5,6,8,9,10,11-decadeuterio-12-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-7-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)benzo[a]anthracene
CID 177071708
1,2,3,4,5,6,7,9,10-nonadeuterio-8-[3-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]phenyl]pyrene
CID 166019858
1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,3,5,6-tetradeuterio-4-[2,4,6-trideuterio-3-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]phenyl]pyrene
CID 166019681
1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2,3,5,6,7,8-hexadeuterio-4-[2,4,5-trideuterio-6-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphthalen-1-yl]pyrene
CID 166019659
1,3,4,6,7,9-hexadeuterio-2-[1,3,4,6,7,9-hexadeuterio-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran-2-yl]-8-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)dibenzofuran
CID 166019424
1,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-2-ol
CID 71751562
1,2,4,5,6,7,9,10-octadeuterio-3,8-bis[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene
CID 170668010
1,2,3,4,5,6,7,9,10-nonadeuterio-8-[4-[9,9-dimethyl-7-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]fluoren-2-yl]phenyl]pyrene
CID 166019892

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-ol?
The IUPAC name of 2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-ol (CID 12986428) is 2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-ol.
What is the SMILES notation for 2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-ol?
The canonical SMILES for 2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-ol is [2H]c1c([2H])c2c([2H])c([2H])c3c([2H])c([2H])c(O)c4c([2H])c([2H])c(c1[2H])c2c34.
What is the InChIKey of 2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-ol?
The InChIKey is BIJNHUAPTJVVNQ-LOIXRAQWSA-N. The full InChI is InChI=1S/C16H10O/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17H/i1D,2D,3D,4D,5D,6D,7D,8D,9D.
What are the key properties of 2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-ol?
2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-ol has a molecular weight of 227.31 g/mol, XLogP of 4.29, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-ol is sourced from PubChem (CID 12986428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).