(12cR,12dR)-2,7-ditert-butyl-12c,12d-dimethylbenzo[e]pyrene-10-carboxylic acid

C31H34O2 — CID 102326437

IUPAC(12cR,12dR)-2,7-ditert-butyl-12c,12d-dimethylbenzo[e]pyrene-10-carboxylic acid
SMILESCC(C)(C)C1=CC2=c3ccc(C(=O)O)cc3=C3C=C(C(C)(C)C)C=C4C=CC(=C1)[C@@]2(C)[C@]43C
InChIInChI=1S/C31H34O2/c1-28(2,3)21-14-19-10-11-20-15-22(29(4,5)6)17-26-24-13-18(27(32)33)9-12-23(24)25(16-21)30(19,7)31(20,26)8/h9-17H,1-8H3,(H,32,33)/t30-,31-/m1/s1
InChIKeyGZKJXHOVZDFJKD-FIRIVFDPSA-N
MW438.61 g/mol
LogP6.11
Rot. Bonds1

About (12cR,12dR)-2,7-ditert-butyl-12c,12d-dimethylbenzo[e]pyrene-10-carboxylic acid

(12cR,12dR)-2,7-ditert-butyl-12c,12d-dimethylbenzo[e]pyrene-10-carboxylic acid (PubChem CID 102326437) has the molecular formula C31H34O2 and a molecular weight of 438.61 g/mol. Its IUPAC name is (12cR,12dR)-2,7-ditert-butyl-12c,12d-dimethylbenzo[e]pyrene-10-carboxylic acid.

Molecular Properties

Compound Name(12cR,12dR)-2,7-ditert-butyl-12c,12d-dimethylbenzo[e]pyrene-10-carboxylic acid
PubChem CID102326437
Molecular FormulaC31H34O2
Molecular Weight438.61 g/mol
Exact Mass438.26
IUPAC Name(12cR,12dR)-2,7-ditert-butyl-12c,12d-dimethylbenzo[e]pyrene-10-carboxylic acid
SMILESCC(C)(C)C1=CC2=c3ccc(C(=O)O)cc3=C3C=C(C(C)(C)C)C=C4C=CC(=C1)[C@@]2(C)[C@]43C
InChIInChI=1S/C31H34O2/c1-28(2,3)21-14-19-10-11-20-15-22(29(4,5)6)17-26-24-13-18(27(32)33)9-12-23(24)25(16-21)30(19,7)31(20,26)8/h9-17H,1-8H3,(H,32,33)/t30-,31-/m1/s1
InChIKeyGZKJXHOVZDFJKD-FIRIVFDPSA-N
XLogP6.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (12cR,12dR)-2,7-ditert-butyl-12c,12d-dimethylbenzo[e]pyrene-10-carboxylic acid?
The IUPAC name of (12cR,12dR)-2,7-ditert-butyl-12c,12d-dimethylbenzo[e]pyrene-10-carboxylic acid (CID 102326437) is (12cR,12dR)-2,7-ditert-butyl-12c,12d-dimethylbenzo[e]pyrene-10-carboxylic acid.
What is the SMILES notation for (12cR,12dR)-2,7-ditert-butyl-12c,12d-dimethylbenzo[e]pyrene-10-carboxylic acid?
The canonical SMILES for (12cR,12dR)-2,7-ditert-butyl-12c,12d-dimethylbenzo[e]pyrene-10-carboxylic acid is CC(C)(C)C1=CC2=c3ccc(C(=O)O)cc3=C3C=C(C(C)(C)C)C=C4C=CC(=C1)[C@@]2(C)[C@]43C.
What is the InChIKey of (12cR,12dR)-2,7-ditert-butyl-12c,12d-dimethylbenzo[e]pyrene-10-carboxylic acid?
The InChIKey is GZKJXHOVZDFJKD-FIRIVFDPSA-N. The full InChI is InChI=1S/C31H34O2/c1-28(2,3)21-14-19-10-11-20-15-22(29(4,5)6)17-26-24-13-18(27(32)33)9-12-23(24)25(16-21)30(19,7)31(20,26)8/h9-17H,1-8H3,(H,32,33)/t30-,31-/m1/s1.
What are the key properties of (12cR,12dR)-2,7-ditert-butyl-12c,12d-dimethylbenzo[e]pyrene-10-carboxylic acid?
(12cR,12dR)-2,7-ditert-butyl-12c,12d-dimethylbenzo[e]pyrene-10-carboxylic acid has a molecular weight of 438.61 g/mol, XLogP of 6.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (12cR,12dR)-2,7-ditert-butyl-12c,12d-dimethylbenzo[e]pyrene-10-carboxylic acid is sourced from PubChem (CID 102326437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).